Polymer Research Group

The Polymer group was founded by Judith Percino Z. PhD. and Victor Manuel Chapela Castañares PhD. in 1993.

The Polymers group’s research addresses fundamental problems in physical chemistry of materials, as is the property-structure relationship. Research is conducted on experimental and theoretical calculations of unconventional materials with low and high molecular weight in order to relate to their physical-chemical properties, to obtain feedback on the design of new compounds and bring them level synthesis and so improve the physical-chemical properties. Among those properties studied are phenomena such as photochromism, fluorescence, the polyelectrolyte effect, and conductivity.

Current issues related to changes in the molecular structure of materials, and key answering questions about everyday phenomena which are not entirely understood, are addressed. For example, ¿why is it that some materials exhibit fluorescence only as liquids?, ¿why not in solid state?, or why only in solid state? Or more so, ¿what makes materials have higher quantum efficiency? The synthesis of low molecular weight compounds functionalized to achieve polymers is carried out, which can be useful as electro-optical sensors, among other applications.

Prof. Judith Percino Zacarías

PhD in the Polymers Department of the Institute of Chemistry of Kazakhstan, Alma-Ata, of the former U.S.S.R.

1992- Benemérita Universidad Autónoma de Puebla, Head of Research in Mexico

(222) 2 29 55 00 ext. 7285, 7299.

Email: judith.percino@correo.buap.mx

https://www.researchgate.net/profile/Judith_Percino

Research Interest

Relevant Topics

Research is mainly carried out on the synthesis of novel monomers and polymerization processes, thus condensation, via free radicals and currently CRP, which are important for controlled processes.

The group probe the states of aggregation of colloidal particles in the presence of polyelectrolytes and multivalent ions. It is accompanied by experimental tools such as dilatometry, IR, NMR, Mass, including light scattering.

It synthesizes novel compounds (including polymers) with predetermined chemical structures, especially type o-, p- arsanilic, styrilpyridines, Schiff bases, phenylvynilidene, in order to study the optoelectronic properties (e.g. fluorescence quantum yield) for applications in OLEDs, biosensors, etc.

The conjugates are from the point of view of experimental-computational calculations, for which students must obtain experimental results and correlate with the results of theoretical calculations systems. This synergy allows us to elucidate structure-property trends leading to prediction of the physicochemical behavior of newly conjugated systems and thereby, prediction of the most appropriate tech - application.

Our research group is also interested in acrylonitriles derivatives, analyzing their physicochemical properties and supramolecular architectures using X-ray diffraction and the DFT method. In brief, Hirshfeld surfaces and 2D finger print plots are constructed to identify the differences in-between intermolecular interactions and contacts from different crystal structures. The lattice energies of the crystal structures are calculated using the PIXEL method and the energetics of various intermolecular interactions, present in different molecular pair, are quantified.

 

 

Current Member

Margarita Cerón Rivera

PhD in Chemical Sciences, Inorganic Chemistry. Benemérita Universidad Autónoma de Puebla, 2007, BUAP.

Margarita Cerón Rivera completed her PhD at BUAP. Her work focused on the synthesis and applications of transition metal complexes used ligands with fluoride composition. Margarita joined at Polymer Group in 2008 and she focuses on the development of functionalized organic compound synthesis, crystallization and NMR spectroscopy.

Enrique Pérez Gutiérrez

PhD in Chemical Sciences, Benemérita Universidad Autónoma de Puebla, México, 2011

Postdoctoral fellowship, Group of Optical Properties of Materials, CIO, Mexico 2011-2015.

Enrique Pérez joined at group in 2016 through a CONACYT program  (Young Researchers of the National Council for Science and Technology- CONACYT). He is interested in organic electronic devices. He works on the design, fabrication and characterization of Organic Light Emitting Diodes and Organic and Hybrid Solar Cells. His interest also lies in understanding the phenomena related to the efficiency and stability of the devices.

Martha Sosa Rivadeneyra

PhD in Chemical Sciences, Organic Chemistry. Benemérita Universidad Autónoma de Puebla

Paulina Viridiana Ceballos Coca

Paulina studied chemistry at BUAP in 2015.

She joined at group in 2016; she is a technician in the characterization of materials.

Postdoctoral Fellows

Perumal Venkatesan

PhD in Chemistry, Bharathidasan University, TN, India, 2015

PhD Venkatesan Perumal is originally from India and has been on a postdoctoral fellowship through research internationalization VIEP-BUAP program since 2024 with the project “Thermally-Activated Delayed Fluorescence (TADF) and Organic Light-Emitting Diodes (OLEDS): Theoretical Molecular Design and Experimental Verification”. He is a high achieving and ambitious researcher whose interest is the applications of computational calculation for supramolecular studies of solid-state organic compounds.

 

Miriam Fátima Beristain Manterola

PhD in Chemistry Miriam Fátima Beristain Manterola, Academic Postdoctoral Stay with the project “Design, Synthesis, Characterization and Study of Optoelectronic Properties of Polymeric Materials”. Stay since 2022

Research Students

Mariana Díaz Plauchud

Mariana is student the Master’s program in Advanced Materials Technologies at BUAP. She joined the group in 2023.

Maham Naeeem

Maham is originally from Pakistan and is student the Master’s program in Advanced Materials Technologies at BUAP. She joined the group in 2024.

Paulo Isaac Carmona Ramos

Paulo is a Biomedicine student at BUAP, Puebla, Mexico. He is working on her Bachelor’s dissertation. He joined the group in 2024.

Gabriel Placencia Torreblanca

Gabriel is a Biomedicine student at BUAP, Puebla, Mexico. He joined the group in 2024.

Publications

2024

Interplay of weak noncovalent interactions in (E)-4-chloro-N’-(thiophen-2-ylmethylene)benzohydrazide: Insights from Hirshfeld surface, PIXEL energy and QTAIM analyses.

Lamya H. Al-Wahaibi, Seetha Rama Sastry Gudimetla, Olivier Blacque, Ali A. El-Emam, M. Judith Percino, Subbiah Thamotharan, Journal of Molecular Structure, 1315 (2024) 138822. May 2024, doi: https://doi.org/10.1016/j.molstruc.2024.138822

Exploring the effect of substituents on the supramolecular assemblies built by non-covalent interactions in three closely related 1,3,4-oxadiazole-2 (3H)-thione derivatives: An evaluation of antimicrobial and anti-proliferative activities.

Lamya H. Al-Wahaibi, Vignesh Krishnan, Hanan M. Hassan, Mohammed S.M. Abdelbaky, Santiago Garcia-Granda, Ali A. El-Emam, M. Judith Percino, Subbiah Thamotharan, , Journal of Molecular Structure 1302 (2024) 137501, January 2024, doi: https://doi.org/10.1016/j.molstruc.2024.137501

Molecular crystals of 2-methyl-1H-benzo[d]imidazole and pyridine-2,6-dimethanol with chloranilic, trimesic and gallic acid.

Martha V. Sosa-Rivadeneyra, Jose Carlos Palacios Rodríguez, Yolanda Torres, Sylvain Bernes, M. Judith Percino, Herbert Hopfl, Journal of Molecular Structure 1308 (2024) 138118, March 2024, doi: https://doi.org/10.1016/j.molstruc.2024.138118

Evaluation of charge-assisted hydrogen bonds and weak intermolecular interaction in trimethoprim 2-aminobenzoate: A combined crystallographic and theoretical approach.

Anandan, S. Pasupathi, R. Saranya, Vijay Thiruvenkatam, M. Judith Percino, Subbiah Thamotharan, Perumal Venkatesan, January 2024, doi:10.2139/ssrn.4832808

2023

Editorial: Experimental and theoretical investigation of non-covalent interactions in potential bioactive compounds.

Subbiah Thamotharan, M. Judith Percino and Diego Mauricio Gil, Front. Chem., 2023, 11:1326955, November 2023, doi: 10.3389/fchem.2023.1326955

Color properties and non-covalent interactions in hydrated (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)-vinyl)pyridin-1-ium chloride salt: Insights from experimental and theoretical studies.

Enrique Pérez-Gutiérrez, Atazaz Ahsin, Youness El Bakri, Perumal Venkatesan, S. Thamotharan, M. Judith Percino, Heliyon 9 (2023) e21040, October 2023, doi:10.1016/j.heliyon.2023.e21040

Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2‑bromo‑4,6‑bis(dibromoacetyl)resorcinol.

 K. Loganathan, A. Anandan, M. Purushothaman, P. Daniel Jebaraj, K. Thanigaimani, M. Judith Percino, Perumal Venkatesan, Structural Chemistry, 2023, 35, 627-640, August 2023, doi: https://doi.org/10.1007/s11224-023-02221-0

Extremely Broad Electroluminescence from a Two-Dimensional Hybrid Perovskite Light-Emitting Diode.

Paulina Carmona-Monroy, Wilson Bernal, Enrique Pérez-Gutiérrez, M. Judith Percino and Diego Solis-Ibarra, ACS Appl. Electron. Mater. 2023, 5, 5412−5416, September 2023, doi: https://doi.org/10.1021/acsaelm.3c00884

Weak Noncovalent Interactions in Two Positional Isomers of Acrylonitrile Derivatives: Inputs from PIXEL Energy, Hirshfeld Surface and QTAIM Analyses.

M. Judith Percino, Mani Udayakumar, Margarita Cerón, Enrique Pérez-Gutiérrez, Perumal Venkatesan, Subbiah Thamotharan, Frontiers in Chemistry, Vol 11, 2023, doi: 10.3389/fchem.2023.1209428

Unusual short intramolecular N–H⋅⋅⋅H–C contact and weak intermolecular interactions in two N-(adamantan-1-yl)piperazine carbothioamides: crystallography, quantum chemical study and in vitro urease inhibitory activity.

Lamya H. Al-Wahaibi, Sivashanmugam Mangaiyarkarasi, Olivier Blacque, Hanan M. Hassan, Ali A El-Emam, M. Judith Percino, Subbiah Thamotharan, Journal of Molecular Structure, Vol. 1291, 2023, 136052, doi: https://doi.org/10.1016/j.molstruc.2023.136052

Large area small-molecule thin films deposited by the doctor blade technique implemented with computer numerical control machine.

Rodrigo Ramos-Hernández, Francisco D. Calvo, Enrique Pérez-Gutiérrez, M. Judith Percino, Thin Solid Films, Vol. 771, 2023, 139787. doi: 10.1016/j.tsf.2023.139787

Non-covalent interactions towards 2-(4-(2,2-dicyanovinyl) benzylidene)malononitrile packing polymorphism due to solvent effect. Experimental and theoretical spectroscopy approach.

Armando E. Castillo, Enrique Pérez-Gutiérrez, Paulina Ceballos, Perumal Venkatesan, Subbiah Thamotharan, Maxime A. Siegler, M. Judith Percino, Journal of Molecular Structure, Volume 1275, March 2023, 134674, https://doi.org/10.1016/j.molstruc.2022.134674

Solvent Effect on Small-Molecule Thin Film Formation Deposited Using the Doctor Blade Technique.

Rodrigo Ramos-Hernández, Enrique Pérez-Gutiérrez, Francisco Domingo Calvo, Miriam Fatima Beristain, Margarita Cerón and Maria Judith Percino, Coatings 2023, 13(2), 425; doi: https://doi.org/10.3390/coatings13020425

Structural and quantitative analysis of intermolecular solid-state interactions in cocrystals obtained from nucleobases and methylxanthines with gallic acid.

Perumal Venkatesan, Fermin Flores-Manuel, Sylvain Bernès, Margarita Cerón, Enrique Pérez-Gutiérrez, Subbiah Thamotharan, M.Judith Percino, Herbert Höpfl, Martha V. Sosa-Rivadeneyra, Journal of Molecular Structure, 2023, 1280, 135074, doi: 10.1016/j.molstruc.2023.135074

Molecular crystals of 2-methyl-1H-benzo[d]imidazole and pyridine-2,6-dimethanol with chloranilic, trimesic and gallic acid.

José Carlos Palacios Rodríguez, Yolanda Torres, Sylvain Bernès, Herbert Höpfl, M. Judith Percino, and Martha V. Sosa-Rivadeneyra, SSRN, 2023, june 2023, doi: http://dx.doi.org/10.2139/ssrn.4482274

2022

X-ray Structures and Computational Studies of Two Bioactive 2-(Adamantane-1-carbonyl)-N-substituted Hydrazine-1-carbothioamides.

Lamya H. Al-Wahaibi, Kowsalya Alagappan, Olivier Blacque, Ahmed A. B. Mohamed, Hanan M. Hassan, María Judith Percino, Ali A. El-Emam and Subbiah Thamotharan, Molecules, 2022, 27, 23, 8425, doi: https://doi.org/10.3390/molecules27238425

Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole N-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, In Silico 11β-HSD1 Molecular Docking and ADMET Prediction.

Lamya H. Al-Wahaibi, Mario A. Macías, Olivier Blacque, Luke S. Zondagh, Jacques Joubert, Subbiah Thamotharan, María Judith Percino, Ahmed A. B. Mohamed and Ali A. El-Emam, Molecules, 2022, 27(21), 7403, doi: https://doi.org/10.3390/molecules27217403

Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations.

Lamya H. Al-Wahaibi, Sekar Karthikeyan, Olivier Blacque, Amal A. El-Masry, Hanan M. Hassan, M. Judith Percino, Ali A. El-Emam, and Subbiah Thamotharan, ACS Omega, 2022, 7, 38, 34506–34520, doi: https://doi.org/10.1021/acsomega.2c0425

Crystal structure of 4-(2-meth­oxy­phen­yl)piper­azin-1-ium 3,5-dintrosalicylate.

V. Subha, T. Seethalakshmi, T. Balakrishnan, M. J. Percino and P. Venkatesan, Acta Cryst., 2022, E78, 774-778, doi: https://doi.org/10.1107/S2056989022006831

Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C–S···N Chalcogen Bonds in N′-(Adamantan-2-ylidene)hydrazide Derivatives.

Lamya H. Al-Wahaibi, Karthick Vishal Asokan, Nora H. Al-Shaalan, Samar S. Tawfik, Hanan M. Hassan, Ali A. El-Emam, M. Judith Percino, and Subbiah Thamotharan, ACS Omega, 2022, 7, 12, 10608–10621, doi: https://doi.org/10.1021/acsomega.2c00159

2021

Spectroscopic characterization of 4,5-diphenyl-2-(2,4,5-trimethoxyphenyl)-1H-imidazole obtained from the condensation of benzyl. Experimental and DFT approach.

Castillo A.E., Ceballos P., Cerón M., Pérez-Gutiérrez E., Sosa-Rivadeneyra M., Bernal W., Thamotharan S., Siegler M.A., Percino M.J. Journal of Molecular StructureVolume 124615 December 2021 Article number 131269

Supramolecular Self-Assembly Built by Weak Hydrogen,Chalcogen,and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4 H-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies

Al-Wahaibi L.H., Rahul B., Mohamed A.A.B., Abdelbaky M.S.M., Garcia-Granda S., El-Emam A.A., Percino M.J., Thamotharan S. ACS Omega Open Access Volume 6, Issue 10, Pages 6996 - 700716 March 2021

Structural and energetics of weak non-covalent interactions in two chemically distinct classes of O/N-heterocycles: X-ray and theoretical exploration.

Thamotharan S., Prasanna Kumari S., Selva Ganesan S., Madan Kumar S., Percino M.J., Lokanath N.K.. Journal of Molecular StructureVolume 12275 March 2021 Article number 129694.

Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study.

Lamya H. Al-Wahaibi, Sai Ramya Sree Bysani, Samar S. Tawfik, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda, Ali A. El-Emam, M. Judith Percino, and Subbiah Thamotharan. Crystal Growth & Design, DOI: 10.1021/acs.cgd.0c01583

Solution and solid-state photophysical properties of positional isomeric acrylonitrile derivatives, with core pyridine and phenyl. Experimental and DFT studies.

Armando Castillo, Paulina Ceballos, Pilar Santos, Margarita Cerón, Perumal Venkatesan, Enrique Pérez-Gutiérrez, Martha Sosa-Rivadeneyra, S. Thamotharan, Maxime A. Siegler, M. Judith Percino. Molecules, ISSN 1420-3049, Marzo 2021. DOI: 10.3390/molecules26061500

Fluorescence tuning with a single dye embedded in a polymer matrix and its Application on multicolor OLEDs.

Enrique Pérez–Gutiérrez, M. Judith Percino, Wilson Bernal, Margarita Cerón, Paulina Ceballos, Martha Sosa Rivadeneyra. Maxime A. Siegler, Subbiah Thamotharan. Dyes and Pigments, Volume 186, February 2021, 108979. DOI: 10.1016/j.dyepig.2020.108979

Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study.

Lamya H. Al-Wahaibi, Divya Sri Grandhi, Samar S. Tawfik, Nora H. Al-Shaalan, Mohammed A. Elmorsy, Ali A. El-Emam, M. Judith Percino, and Subbiah Thamotharan. ACS Omega, Publication Date:February 10, 2021. DOI: 10.1021/acsomega.0c05793

Crystal Packing Modulation of the Strength of Resonance-Assisted Hydrogen Bonds and the Role of Resonance-Assisted Pseudoring Stacking in Geminal Amido Esters: Study Based on Crystallography and Theoretical Calculations.

Perumal Venkatesan, Subbiah Thamotharan, M. Judith Percino, and Andivelu Ilangovan. Cryst. Growth Des. 2021, 21, 2, 779–798. DOI: 10.1021/acs.cgd.0c01010

Fluorescence tuning with a single dye embedded in a polymer matrix and its Application on multicolor OLEDs.

Enrique Pérez–Gutiérrez, M. Judith Percino, Wilson Bernal, Margarita Cerón, Paulina Ceballos, Martha Sosa Rivadeneyra. Maxime A. Siegler, Subbiah Thamotharan. Dyes and Pigments, Volume 186, February 2021, 108979. DOI: 10.1016/j.dyepig.2020.108979

Optoelectronic properties of (Z)-3-(4-(4,5-diphenyl-1H-imidazole-2-yl)phenyl)-2-phenylacrylonitrile films under acid and thermal environments for tuning OLED emission.

Wilson Bernal, Karnambaram Anandhan, Judith Percino, Oracio Barbosa-García, Enrique Pérez-Gutiérrez, Margarita Cerón, Jose-Luis Maldonado, Martha Sosa Rivadeneyra, Subbiah Thamotharan. Dyes and Pigments, Volume 187, March 2021, 109115. DOI: 10.1016/j.dyepig.2020.109115

Structural and energetics of weak non-covalent interactions in two chemically distinct classes of O/N-heterocycles: X-ray and theoretical exploration.

Subbiah Thamotharan, Subramaniyan Prasanna Kumari, Subramaniapillai Selva Ganesan, Shankar Madan Kumar, M. Judith Percino, Neratur Krishnappagowda Lokanathe. Journal of Molecular Structure, Volume 1227, 5 March 2021, 129694, DOI: 10.1016/j.molstruc.2020.129694

2020

X-ray and theoretical investigation of (Z)-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)-S-(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy.

Al-Omary, F.A.M.,  Chowdary Gude, N.,  Al-Rasheed, L.S.,  Alkahtani, H.N.,  Hassan, H.M.,  Al-Abdullah, E.S.,  El-Emam, A.A.,  Percino, M.J.,  Thamotharan, S. Journal of Biomolecular Structure and Dynamics, 2020, doi: 10.1080/07391102.2020.1840443

Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study.

Lamya H. Al-Wahaibi, Kushumita Chakraborty, Nora H. Al-Shaalan, Mohamed Yehya Annavi Syed Majeed,   Olivier Blacque,  Aamal A. Al-Mutairi, Ali A. El-Emam,   M. Judith Percino  and  Subbiah Thamotharan. RSC Adv., 2020, doi: 10, 36806-36817, doi: 10.1039/D0RA07215J

Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: a combined X-ray structural and

theoretical analysis. Martha V. Sosa-Rivadeneyra, Perumal Venkatesan, Fermin Flores-Manuel, Sylvain Bernès, Herbert Höpfl, Margarita Cerón, Subbiah Thamotharan and M. Judith Percino. Cryst. Eng. Comm., 2020, 22, 6645-6660. doi: 10.1039/D0CE01056A

Interplay of weak intermolecular interactions in two Schiff's bases with organic fluorine derived from 5-nitrothiophene-2-carboxaldehyde: Crystal structures, DFT calculation and in vitro evaluation of bioactivities.

Aamal A. Al-Mutairi; Bhavana Krishna Priya Katari; Yatindrapravanan Narasimhan; Olivier Blacque; Lamya H. Al-Wahaibi; Monirah A. Al-Alshaikh; Ali A. El-Emam; M. Judith Percino; Subbiah Thamotharan. Journal of Molecular Structure ( IF 2.463 ) Pub Date : 2020-07-10 , DOI: 10.1016/j.molstruc.2020.128883

Compositional Study of Mixed Halide Perovskite Films CH3NH3Pb(I1-xBrx)3 and CH3NH3Pb(I1-xClx)3 Prepared by Close Space Sublimation.

Enrique Pérez–Gutiérrez, M. Judith Percino, Pilar Santos, Margarita Cerón, Paulina Ceballos, Diana Marcela Montoya, Oracio Barbosa–García, Subbiah ThamotharanMaterials. Today Communications, Available online 28 June 2020, 101384, 2020 DOI: 10.1016/j.mtcomm.2020.101384

Evaluation of charge assisted hydrogen bonds in L-(S)-lysinium L-(S)-mandelate dihydrate and L-(S)-alanine L-(S)-mandelic acid complexes: Inputs from Hirshfeld surface, PIXEL energy and QTAIM analysis.

Sudarvizhi V., Balakrishnan T., Percino M.J., Stoeckli-Evans H., Thamotharan S. Journal of Molecular Structure Volume 1220, 15 November 2020, 128701. DOI: 10.1016/j.molstruc.2020.128701

Correlation between structural and optical properties of π-conjugated acrylonitrile derivatives: Insights from X-ray, energy frameworks, TD-DFT and charge density analysis.

Udayakumar, M., Cerón, M., Ceballos, P., Percino, M.J., Thamotharan, S. Journal of Molecular Structure Volume 1213, 5 August 2020, Article number 128174. DOI: 10.1016/j.molstruc.2020.128174

Novel lanthanide(III) complex [LaL2(NO3) (H2O)2]·5H2O with 2-pyridine carboxaldehyde isonicotinoyl hydrazine exhibiting a 3D supramolecular topology 3,6T49.

Ay B., Yildiz E., Şahin O., Mahmoudi G., Kubicki M., Perumal V., Percino J., Miroslaw B., Safin D.A. Journal of Molecular Structure. ournal of Molecular Structure, Volumen1212, Published 15 jul 2020

Insights from QM/MM-ONIOM, PIXEL, NBO and DFT calculations: The molecular conformational origins for optical properties on (Z)-2-phenyl-3-(4-(pyridin-2-yl)-phenyl) acrylonitrile polymorphs.

Venkatesan, P., Cerón, M., Pérez-Gutiérrez, E., Thamotharan, S., Robles, F., Ceballos, P., Percino, M.J. Journal of Molecular Structure. Volume 1210, 15 June 2020, Article number 128016. DOI: 10.1016/j.molstruc.2020.128151

Quantitative assessment of the nature of noncovalent interactions in: N -substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: Insights from crystallographic and QTAIM analysis.

El-Emam, A.A., Saveeth Kumar, E., Janani, K., Al-Wahaibi, L.H., Blacque, O., El-Awady, M.I., Al-Shaalan, N.H., Percino, M.J., Thamotharan, S. RSC Advances Volume 10, Issue 17, 6 March 2020, Pages 9840-9853. DOI: 10.1039/d0ra00733a

Compatibilization of LDPE/PA6 by Using a LDPE Functionalized with a Maleinized Hyperbranched Polyester Polyo.

Ararat, C.A., Percino, M.J., Murillo, E.A. Macromolecular Research Volume 28, Issue 3, 1 March 2020, Pages 203-210. DOI: 10.1007/s13233-020-8034-z

Defects at the interface electron transport layer and alternative counter electrode, their impact on perovskite solar cells performance.

Montoya, D.M., Pérez-Gutiérrez, E., Barbosa-Garcia, O., Bernal, W., Maldonado, J.-L., Percino, M.J.b, Meneses, M.-A., Cerón, M. Solar Energy. Volume 195, 1 January 2020, 610-617. DOI: 10.1016/j.solener.2019.11.098

1H-NMR, photophysical, pH studies of 4-(4,5-diphenyl-1H-imidazol -2-yl)benzaldehyde through experimental and DFT theoretical analysis.

Dr. Karnambaram Anandhan, Dr. Margarita Cerón, Paulina Ceballos, Rodrigo Ramos‐Hernández, Dr. Venkatesan Perumal, Dr. Enrique Pérez‐Gutiérrez, Dr. Martha Sosa‐Rivadeneyra, Dr. Subbiah Thamotharan, Dr. M. Judith Percino. ChemistrySelect, 2020,5, 415–425. DOI:10.1002/slct.201904505

Insights into the weak Csp3–H···H–Csp3 mediated supramolecular architecture in ethyl 2-(5-bromopentanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, a probable selective COX-2 lead molecule:An integrated crystallographic and theoretical approach

. Hanan A.Al-Ghulikah, Akilandeswari Gopalan, Laxmi Priya Sathiya Vahisan, Mohamed A. Khalaf, Hazem A. Ghabbour, Ali A. El-Emam, M. Judith Percino, Subbiah Thamotharan. Journal of Molecular Structure Volume 1199, 5 January 2020, 127019. DOI: 10.1016/j.molstruc.2019.127019

2019

Film morphology of acrylonitrile materials deposited by a solution process and vacuum evaporation. Supramolecular interactions, optoelectronic properties and an approximation by computational calculations.

Enrique Pérez-Gutiérrez, Margarita Cerón, Pilar Santos, Paulina Ceballos, Perumal Venkatesan, Subbiah Thamotharan, Wilson Bernal-Pinilla, Oracio Barbosa-García and M. Judith Percino. New Journal of Chemistry. 2019, 43, 15513-15524. DOI: 10.1039/C9NJ03063H

Synthesis and characterization of a derivative of carbazole obtained from bromobenzyl alcohol.

R Cantillo, J Percino, and E A Murillo. Journal of Physics: Conference Series 1386 (2019) 012038. DOI:10.1088/1742-6596/1386/1/012038

A low molecular weight OLED material: 2-(4-((2-hydroxyethyl)(methyl)amino)benzylidene)malononitrile. Synthesis, crystal structure, thin film morphology, spectroscopic characterization and DFT calculations.

M. Judith Percino, Margarita Cerón, Perumal Venkatesan, Enrique Pérez-Gutiérrez, Pilar Santos, Paulina Ceballos, Armando E. Castillo, Paola Gordillo-Guerra, Karnambaram Anandhan, Oracio Barbosa-García, Wilson Bernal and Subbiah Thamotharan. RSC Advances Volume 9, Issue 4, 2019. DOI: 10.1039/c9ra05425a

A quantitative study of weak noncovalent interactions in two pyridine isomers containing nitrile and thiophene moieties: a combined X-ray and theoretical investigation.

Udayakumar, M., Cerón, M., Ceballos, P., Venkatesan, P., Percino, M.J., Thamotharan, S. Journal of Chemical Sciences. Volume 131, Issue 7, 1 July 2019, Article number 60. DOI: 10.1007/s12039-019-1636-3

Experimental study and DFT calculation for the strength of intermolecular interactions in Schiff base with the phenylarsonic acid scaffold.

Venkatesan, P., Cerón, M., Ceballos, P., Thamotharan, S., Pérez-Gutiérrez, E., Percino, M.J. Journal of Molecular Structure. Volume 1196, 15 November 2019, Pages 306-322. DOI: 10.1016/j.molstruc.2019.06.073

Interplay of weak noncovalent interactions in two conjugated positional isomers: A combined X-ray, optical properties and theoretical investigation.

Udayakumar, M., Cerón, M., Ceballos, P., Percino, M.J., Thamotharan, S. Journal of Molecular Structure. Volume 1195, 5 November 2019, Pages 32-42. DOI: 10.1016/j.molstruc.2019.05.109

White Organic Light emitting diodes based On exciplex states by using a new carbazole derivative as single emitter Layer.

Bernal, W., Barbosa-García, O., Aguilar-Granda, A., Pérez-Gutiérrez, E., Maldonado, J.-L., Percino, M.J., Rodríguez-Molina, B. Dyes and Pigments. Volume 163, April 2019, Pages 754-760. DOI: 10.1016/j.dyepig.2018.12.052

Experimental and Theoretical Insights into the Optical Properties and Intermolecular Interactions in Push-Pull Bromide Salts.

Venkatesan, P., Cerón, M., Pérez-Gutiérrez, E., Castillo, A.E., Thamotharan, S., Robles, F., Siegler, M.A., Percino, M.J. ChemistryOpenOpen Access. Volume 8, Issue 4, April 2019, Pages 483-496. DOI: 10.1002/open.201900061

Solvatochromism and pH effect on the emission of a triphenylimidazole-phenylacrylonitrile derivative: Experimental and DFT studies.

Anandhan, K., Cerón, M., Perumal, V., Ceballos, P., Gordillo-Guerra, P., Pérez-Gutiérrez, E., Castillo, A.E., Thamotharan, S., Percino, M.J. RSC AdvancesOpen Access. Volume 9, Issue 21, 2019, Pages 12085-12096. DOI: 10.1039/c9ra01275c

Preferential Orientation of Crystals and its Influence on the Emission Wavelength of Acrylonitrile Derivatives Treated with Polar Solvents.

Percino, M.J., Cerón, M., Pérez-Gutiérrez, E., Perumal, V., Siegler, M.A., Subbiah, T.c, Ceballos, P., Gordillo-Guerra, P., Bonilla-Cruz, J., Longoria, F.E., Lara, T. Crystal Research and Technology. Volume 54, Issue 7, July 2019, Article number 1800156. DOI: 10.1002/crat.201800156

Insights into the nature of weak noncovalent interactions in 3-(4-fluorophenyl)-6-(2-fluorophenyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole, a potential bioactive agent: X-ray, QTAIM and molecular docking analysis.

Al-Wahaibi, L.H., Akilandeswari, G., Anusha, R., Al-Shaalan, N.H., Alkmali, O.M., El-Emam, A.A., Percino, J.M., Thamotharan, S. Journal of Molecular Structure. Volume 1183, 5 May 2019, Pages 331-341. DOI: 10.1016/j.molstruc.2019.01.106

Investigation of potential anti-malarial lead candidate 2-(4-fluorobenzylthio)-5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole: Insights from crystal structure, DFT, QTAIM and hybrid QM/MM binding energy analysis.

Al-Wahaibi, L.H., Santhosh Kumar, N., El-Emam, A.A., Venkataramanan, N.S., Ghabbour, H.A., Al-Tamimi, A.-M.S., Percino, J., Thamotharan, S. Journal of Molecular Structure. Volume 1175, 5 January 2019, Pages 230-240. DOI: 10.1016/j.molstruc.2018.07.102

Colloidal, morphological, thermal, rheological, and film properties of waterborne hyperbranched alkyd–acrylic resins.

Murillo, E.A., Percino, J., López, B.L. Journal of Coatings Technology and Research. Volume 16, Issue 5, 15 September 2019, Pages 1223-1232. DOI: 10.1007/s11998-019-00205-6

Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: Insights from PIXEL and Hirshfeld surface analysis.

Udayakumar, M., Cerón, M., Ceballos, P., Percino, J., Thamotharan, S. Acta Crystallographica Section E: Crystallographic Communications. Volume 75, Issue 4, 2019, Pages 499-505. DOI: 10.1107/S2056989019003694

Experimental study and DFT calculation for the strength of intermolecular interactions in Schiff base with the phenylarsonic acid scaffold.

Perumal Venkatesan, Margarita Cerón, Paulina Ceballos, Enrique Pérez-Gutiérrez, Subbiah Thamotharan, M. Judith Percino. Journal of Molecular Structure, Volume 1196, Pages 306-322. DOI: 10.1016/j.molstruc.2019.06.073

White Organic Light emitting diodes based On exciplex states by using a new carbazole derivative as single emitter Layer.

Bernal, W., Barbosa-García, O., Aguilar-Granda, A., Pérez-Gutiérrez, E., Maldonado, J.-L., Percino, M.J., Rodríguez-Molina, B. Dyes and Pigments Volume 163, April 2019, Pages 754-760. DOI: 10.1016/j.dyepig.2018.12.052.

2018

Control of the Morphology and Crystallinity of a PbI2 Layer for Large-Area Perovskite Films Prepared by Close Space Sublimation.

Enrique Pérez-Gutiérrez, M. Judith Percino, Diana Marcela Montoya, Diego Solis-Ibarra, Margarita Cerón, and Oracio Barbosa-García. ACS Applied Energy Materials, DOI: 10.1021/acsaem.8b00610

Essential oils from unexplored aromatic plants quench biofilm formation and virulence of Methicillin resistant Staphylococcus aureus.

Rubini, D., Banu, S.F., Nisha, P., Murugan, R.b, Thamotharan, S., Percino, M.J., Subramani, P., Nithyanand, P. Microbial Pathogenesis, 2018 Sep;122:162-173, doi: 10.1016/j.micpath.2018.06.028

Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles.

Perumal Venkatesan, Margarita Cerón, Subbiah Thamotharan, Fernando Robles, M. Judith Percino, Cryst. Eng. Comm, Volume 20, Issue 19, 2018, Pages 2681-2697, doi:10.1039/C7CE02096A

Mixed salt of sarcosine containing dimeric undecafluoridodialuminate anion and fluoride ion.

G. Giester, V.V.Ghazaryan, M.Fleck, S.Thamotharan, M. J. Percino, A.M.Petrosyan, Journal of Fluorine Chemistry, Volume 209, May 2018, Pages 73-78, doi: 10.1016/j.jfluchem.2018.02.011.

Theoretical investigations of two adamantane derivatives: A combined X-ray, DFT, QTAIM analysis and molecular docking.

Lamya H.Al-Wahaibi, Subramaniam Sujay, Gangadharan Ganesh Muthu, Ali A.El-Emam, Natarajan S.Venkataramanan, Fatmah A.M.Al-Omary Hazem A.Ghabbour, Judith Percino, Subbiah Thamotharan Journal of Molecular Structure, 2018, 1159, Pages 233-245, doi:10.1016/j.molstruc.2018.01.064.

Quantitative analysis of intermolecular interactions in 2,2'-((4-bromophenyl)methylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one): Insights from crystal structure, PIXEL, Hirshfeld surfaces and QTAIM analysis

Subbiah Thamotharan, Jagatheeswaran Kothandapani Subramaniapillai Selva Ganesan Natarajan S Venkataramanan Shankar Madan Kumar Kullaiah Byrappa Judith Percino, Fernando Robles, J Chem Sci, 2018, 130: 20. DOI: 10.1007/s12039-018-1421-8.

2017

Two Different Emissions of (2Z)-2-(4-Bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile Due to Crystal Habit and Size: Synthesis, Optical, and Supramolecular Characterization

Judith Percino, Margarita Cerón, Perumal Venkatesan, Paulina Ceballos, Alejandro Bañuelos, Oscar Rodríguez, Maxime A. Siegler, Fernando Robles, Víctor M. Chapela, Guillermo Soriano-Moro, Enrique Pérez-Gutiérrez, José Bonilla-Cruz, and Subbiah Thamotharan, Cryst. Growth Des. 2017, 17, 4, 1679–1694, February 2017, doi: 10.1021/acs.cgd.6b01670.

Organic solar cells all made by blade and slot–die coating techniques.

Enrique Pérez-Gutiérrez, Juan Lozano, Jorge Gaspar-Tánori, José-Luis Maldonado, Blanca Gómez, Leonardo López, Luis-Francisco Amores-Tapia, Oracio Barbosa-García, María-Judith Percino. Solar Energy, Volume 146, April 2017, Pages 79-84, doi: 10.1016/j.solener.2017.02.004.

2016

Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1- aminium chloride 2-ammonio-3-(3,4-dihydroxyphenyl) propanoate: a new polymorph of L-dopa HCl and isotypic with its bromide counterpart.

Perumal Kathiravan, Thangavelu Balakrishnan, Perumal Venkatesan, Kandasamy Ramamurthi, Maria Judith Percino and Subbiah Thamotharan. Acta Crystallographica Section E: Crystallographic Communications, Volume 72, 2016, Pages 1628-1632. DOI: 10.1107/S2056989016016789

Conformational and Molecular Structures of α,β-Unsaturated Acrylonitrile Derivatives: Photophysical Properties and Their Frontier Orbitals.

Percino, MJ, Ceron, M, Rodriguez, O, Soriano-Moro, G, Castro, ME, Chapela, VM, Siegler, MA, Perez-Gutierrez, E. Molecules, 2016, 21, 4, April 2016, 389, doi: 10.3390/molecules21040389

2,2,6,6-Tetramethyl-1-oxopiperidinetribromide and two forms of 1-hydroxy-2,2,6,6-tetramethylpiperidinium bromide salt: Syntheses, crystal structures and theoretical calculations.

Percino, MJ.; Ceron, M., Soriano-Moro, G, Pacheco, JA, Castro, ME, Chapela, VM, Bonilla-Cruz, J., Saldivar-Guerra, E.  Journal of Molecular Structure, 2016, 1103, 5 January 2016, 254-264. doi: 10.1016/j.molstruc.2015.09.020

Changes in the luminescence emission of α,β--unsaturated acrylonitrile derivatives: morphology, polymorphism and solvent effect.

Percino, MJ., Ceron, M., Ceballos, P., Soriano-Moro, G., Rodriguez, O., Chapela, VM., Castro, ME., Bonilla-Cruz, J., Siegler, MA., Cryst. Eng. Comm., 2016, 18, 39, 7554-7572, doi: 10.1039/c6ce01391k

Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate.

Kathiravan, Perumal,  Balakrishnan, Thangavelu ; Venkatesan, Perumal ; Ramamurthi, Kandasamy ; Percino, María Judith ; Thamotharan, Subbiah, Crystallographic Communications Acta Cryst. E, 2016, 72, 11, november 2016, 1544-1548, doi: https://doi.org/10.1107/S2056989016015425

2015

(E)-2-(2-Hydroxy benzylideneamino)phenylarsonic Acid Schiff Base: Synthesis, Characterization and Theoretical Studies.

M. J. Percino, M. Cerón, M. E. Castro, R. Ramírez, G. Soriano, V. M. Chapela. Journal of Molecular Structure, 2015, 1081, February 2015, Pages 193-200. DOI: 10.1016/j.molstruc.2014.10.030

Synthesis, characterization and theoretical calculations of model compounds of silanols catalyzed by TEMPO to elucidate the presence of Si-O-Si and Si-O-N bonds.

Percino, MJ., Pacheco, JA., Soriano-Moro, G., Ceron, M., Castro, ME., Chapela, VM., Bonilla-Cruz, J., Lara-Ceniceros, TE. Flores-Guerrero, M Saldivar-Guerra, E. RSC Advances, 2015, 5, 97, 2 September 2015, Pages 79829-79844. DOI: 10.1039/c5ra10056a

Synthesis and Molecular Structure of the 1-(Phenyl)-2-(α-pyridyl)ethanol Intermediate Obtained from the Condensation Reaction of 2-Picoline and Phenylaldehyde.

M. J. Percino, V. M. Chapela, M. Cerón, G. Soriano-Moro, M. E. Castro.  Res. Chem. Intermediates, 2015 41, 6, 29, June 2015, 3563-3572, doi: 10.1007/s11164-013-1471-y

X-ray Structures of Precursors of Styrylpyridine-Derivatives Used to Obtain 4-((E)-2-(Pyridin-2-yl)vinyl)benzamido- TEMPO: Synthesis and Characterization.

Guillermo Soriano-Moro,María Judith Percino, Ana Laura Sánchez, Víctor Manuel Chapela, Margarita Cerón and María Eugenia Castro, Molecules, 2015, 20, 4, 5793-5811, doi: https://doi.org/10.3390/molecules20045793

2014

Oxigen to carbon aroms ratio effect on the size, morphology and purity of funcionalized carbon annoshells by alcohol mixtures as carbon source.

E. Segura-Cardenas,  R. López-Sandoval, D. Hernández Arriaga, J. Percino, V.M. Chapela and M. Reyes-Reyes, Carbon, 1014, 76, 292-300, September 2014, doi: 10.1016/j.carbon.2014.04.080

Important role of molecular packing and intermolecular interactions in two polymorphs of (Z)-2-phenyl-3-(4-(pyridin-2-yl)phenyl) acrylonitrile. Preparation, structures, and optical properties.

M. J. Percino, M. Cerón, P. Coca, G. Soriano, M. E. Castro, V. M. Chapela, J. Bonilla, M. Reyes, R. López, M. A. Siegler. J. Mol. Struct., 2014, 1078, 25 74-82, December 2014, doi: 10.1016/j.molstruc.2014.04.088

The effect of the supramolecular network of (Z)-3-(4-(diphenylamino)phenyl)-2-(pyridin-2-yl)-acrylonitrile on the fluorescence behavior of a single crystal: experimental and theoretical studies.

M. J. Percino, M. Cerón, G. Soriano-Moro, M. E. Castro, V. M. Chapela, J. Bonilla, M. Reyes, R. López-Sandoval. Cryst. Eng. Comm., 2014, 16, 36, 8591-8604, September 2014, doi: 10.1039/C4CE00327F

Molecular Packing and Solid-state Fluorescence of Conjugated Compounds of Carbazole-acrylonitrile Derivatives.

M. J. Percino, V. M. Chapela, M. Cerón, G. Soriano-Moro, M. E. Castro, F. J. Melendez. Current Physical Chemistry, 2014, 4, 1, doi: 10.2174/1877946803666131213231346

X-ray molecular structure and theoretical study of 1,4-bis[2-cyano-2-(o-pyridyl)ethenyl]benzene.

M. J. Percino, M. E. Castro, M. Cerón, G. Soriano-Moro, V. M. Chapela, F. J. Melendez, Chem. Papers, 2014, 68:2, 272-282, doi: 10.2478/s11696-013-0434-5

Michael addition of phenylacetonitrile to the acrylonitrile group group leading to diphenylpentanedinitrile. Structural data and theoretical calculations.

M. J. Percino, M. Cerón, M. E. Castro, G. Soriano-Moro, V. M. Chapela, F. J. Melendez. Chem. Papers, 2014, 68:5, 668-680, doi: 10.2478/s11696-013-0503-9

Using of Novel Halides in the ATRP Polymerization. Estimation of Polymer Molecular Mass.

G. Soriano-Moro, J. Percino, M. Cerón, A. Bañuelos, V. M. Chapela, M. E. Castro, Macromol. Symp., 2014, 339:1, 112-121, doi: 10.1002/masy.201300144

Physicochemical study by multi-angle light scattering of water-soluble methacryloylaminophenylarsonate copolymers.

G. Soriano-Moro, J. Percino, M. Cerón, V. M. Chapela, M. E. Castro J. Polym. Res., 2014, 21, 8, August 2014, 492, doi: 10.1007/s10965-014-0492-6

Theoretical inhibition efficiency study of Schiff Base (E)-2-(2-hydroxybenzylideneamino) phenylarsonic acid and its isomers.

María Eugenia Castro, M. Judith Percino, Margarita Cerón, Guillermo Soriano, Víctor M. Chapela, International Journal of Electrochemical Science, 2014, 9, 12, 7890-7903, December 2014, https://doi.org/10.1016/S1452-3981(23)11013-3

2013

Comparative Theoretical Study of the UV/Vis Absorption Spectra of Styrylpyridine Compounds Using TD-DFT Calculations.

M.E. Castro, M.J. Percino, V.M. Chapela, M. Cerón, G. Soriano, F.J. Melendez J. Mol. Model., 2013, 19, 2015-2026, doi: 10.1007/s00894-012-1602-1

Fluorescence Improvement of Pyridylacrylonitrile by Dimethylaminophenyl-Substitutions: The Effect of Packing Modes of Conjugated Compounds.

M. J. Percino, V. M. Chapela, M. Cerón, G. Soriano-Moro, M. E. Castro, F. J. Melendez J. Mol. Struct., 2013, 1034, 238- 248, doi: 10.1016/j.molstruc.2012.10.025

Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds.

M. E. Castro, M. J. Percino, V. M. Chapela, M. Cerón, G. Soriano-Moro, J. Lopez-Cruz, F. J. Melendez. Int. J. Mol. Sci., 2013, 14, 2, 4005-4029, February 2013, doi: 10.3390/ijms14024005

Polarization Anisotropy of Photoluminescence from Triphenylamine-based molecular single crystal.

T. Prutskij, M. J. Percino, T. Perova, Crystal Research and Technology, 2013, 48, 12, 1039-1043, December 2013, doi: 10.1002/crat.201300191

Photoluminescence polarization anisotropy for studying long-range structural ordering within semiconductor multi-atomic alloys and organic crystals.

T. Prutskij; J. Percino; T. Orlova; L. Vavilova, AIP Conf. Proc., 2013,1566, 37–38, https://doi.org/10.1063/1.4848273

Manufacture of 3D Möbius-Listing Models with a 3D Printer,

V. M. Chapela, M. J. Percino, F. D. Calvo, F. Calvo, and Lileny Trinidad, Proceedings of the World Congress on Engineering, 2013, I, WCE 2013, July 2013, London, U.K.,

2012

RAFT Polymerization Kinetics of α-Methylbenzyl Methacrylate by Dilatometry.

G. Soriano-Moro, J. Percino, V. M. Chapela, M. Cerón, M. E. Castro J Mat. Sci. Res. 2012, 1, 3, 96-105, doi:10.5539/jmsr.v1n3p96

Synthesis and Characterization of Conjugated Pyridine-(N-diphenylamino) Acrylonitrile Derivatives: Photophysical Properties.

M. J. Percino, V. M. Chapela, M. Cerón, M. E. Castro, G. Soriano-Moro, E. Pérez-Gutiérrez, F. Meléndez-Bustamante. J Mat. Sci. Res., 2012, 1, 181-192, doi:10.5539/jmsr.v1n2p181, citas: 16

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