Department of Physical Chemistry

Address: Circuito Exterior s/n, Ciudad Universitaria. Delegación Coyoacán, C.P. 04510
México, D.F.

Phone: +52 (55) 56-22-44-54
Fax: +52 (55) 56-16-22-17





Dr. Barroso obtained his Ph.D. in Chemical Sciences in 2007 from the National Autonomous University of México, under the supervision of Dr. J.A. Cogordan, on the subject of theoretical and computational chemistry. Visiting scholar at Facultatea de Chemie s Ingenieria Chimica, Universitatea Babes-Bolyai; Cluj-Napoca, Romania, in 2005, under the supervision of Dr. Ioan Silaghi Dumitrescu. Associate Research Fellow at Centro de Investigacion en Polimeros (COMEX Group) (2006 – 2008). Postdoctoral researcher 2008 to January 2010 at Babes-Bolyai University, under Prof. Dr. Ioan Silaghi-Dumitrescu and Dr. Kunsági-Máte Sándor, Pécs Scientific University (Pécsi Tudomanyegyetem), Hungary, supervision.

Since May 2010, he is associate researcher at the Institute of Chemistry, UNAM, working at the Joint Center for Research in Sustainable Chemistry 


Theoretical chemistry; Computational chemistry; Description of molecular properties in weakly interacting systems through assessment of electron density distribution.

Molecular modeling of weak bond systems; quantic calculations for the prediction of physicochemical properties of complexes systems in gas phase and solution with the objective of designing molecules with physical and chemical properties; description of the electronic structure of extended systems: rationalization of reactivities through calculus of reaction mechanisms; calculus of molecular dynamics process in fluid phases.

Current research projects:


Calixarenes as molecular recognition agents

Calixarenes constitute a remarkable family of macrocyclic cavitands due to their functionalization possibilities and the array of sizes to which they can be synthesized. With a rather straightforward synthesis, calixarenes have drawn a lot of attention as molecular recognition agents. In our lab we calculate the different electronic interactions with various substrates so we can ultimately design a calixarene with tailor-made properties for molecular sensors, drug carriers and extraction agents.


Research on the Fenna-Matthews-Olsen complex in Green Sulfur Bacteria serves as a suitable model for the atomistic investigation about the first steps of energy transfer during Photosynthesis. The FMO acts as a molecular wire that transfers the energy from the pigment’s excited states to the first reaction center in photosystem 2; recently, it has been discovered that the process by which this occurs is through coupled quantum coherence. Understanding of the photosynthesis process will allow us to eventually harvest sunlight more efficiently.




  • Rodrigo Galindo-Murillo , María Eugenia Sandoval-Salinas, and Joaquín Barroso-Flores "In Silico design of monomolecular drug carriers for the tyrosine kinase inhibitor drug Imatinib based on calix- and thiacalix[n]arene host molecules. A DFT and Molecular Dynamics study" J. Chem. Theory Comput. (2014) DOI: 10.1021/ct4004178 (Just Accepted).


  • Pezhman Zarabadi-Poor, Alireza Badiei, Ali Akbar Yousefi, and Joaquín Barroso-Flores "Selective Optical Sensing of Hg(II) in Aqueous Media by H-Acid/SBA-15: A Combined Experimental and Theoretical Study"J. Phys. Chem. C, 2013, 117 (18), pp 9281–9289, DOI: 10.1021/jp401479z.
  • Joaquín Barroso-Flores, Petronela Maria Petrar; Ioan Silaghi-Dumitrescu, Sandor Kunsagi-Mate “Theoretical calculations on the ion inclusión properties of thiacalix[4]arene systems.” J. Incl. Phenom. Macrocycl. Chem. 2012 DOI: 10.1007/s10847-012-0144-6.
  • Garduño-Alva, A.; Ortega-Alfaro, M.C.; López-Cortés, J. G.; Chávez, I.; Barroso-Flores, J.; Toscano, R. A.; Rudler, H.; Álvarez-Toledano, C. Synthesis of new gamma-lactones from preactivated monosubstituted pyrazines and TMS-ketene acetals. Can. J. Chem. 2012, 90, 469-482.
  • Jocelyn Alcantara-Garcia, Vojtech Jancik, Joaquín Barroso, Raymundo Cea-Olivares, Monica Moya-Cabrera "Coordination Diversity of Aluminum Centers Molded by Triazole Based Chalcogen Ligands" Inorg. Chem. (2009) 48, 13 5545-5558
  • Joaquín Barroso-Flores, J. A. Cogordan "Influence of Intramolecular Sn-Chalcogen interactions on the conformational preferences for three Diorganotin (IV) Xanthates." Journal of Organometallic Chemistry 691 (2006) 4937-4944.
  • Oscar Baldovino-Pantaleón, Joaquín Barroso-Flores, J.A. Cogordan, Simón Hernández-Ortega, Rubén A. Toscano, David Morales-Morales, “Phosphane-free C–C Heck couplings catalyzed by Pd(II) fluorinated aniline complexes of the type trans-[PdCl2(NH2ArF)2]” Journal of Molecular Catalysis A.Chemical 247 (2005) 65-72.
Made in Mexico, all rights reserved 2009 - 2012. This page can be reproduced for non-profit purposes, with the proviso that it cannot be altered, and that it quotes the complete source and electronic address. Otherwise it requires prior written permission from the institution. Dr. Joaquín Barroso Flores.
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