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The IQTCUB is integrated by more than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry
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  The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) is integrated by more than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry. The research activity carried out at the IQTCUB covers methods and computational tools development, application of several techniques of electronic structures and simulation to problems in materials science, the study of reactivity and reaction dynamics in chemical reactions as well as of biological systems and soft-matter. The main goal is to generate synergies between researchers encouraging the interdisciplinary activities that allow to tackle new challenges. Another important goal is to share expertise in handling the computational resources, which are the main tools in this type of research. See the IQTCUB director’s welcome. For a more detailed information see the 2017 IQTCUB Scientific Activity Report and the XRQTC disseminating video.
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  The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) was created by the university Government Board on 27th November 2007 involving professors and researchers of different departments of the Faculties of Chemistry and Physics of the Universitat de Barcelona. Nowadays, also some groups of the Faculty of Pharmacy belong to the Institute. The common theme of the research projects conducted at the Institute is the use of methods that are rooted in quantum chemistry, recently it is also open to experimental groups of our Departments with deep collaborations with those focusing on computational chemistry. This should help to increase the multidisciplinary character of our research. Although traditionally the research at IQTCUB is mainly focused on chemistry, it is different from one would expect of a traditional chemist. Indeed, the common tools employed by the researchers at IQTCUB do not belong to a typical laboratory, but to a virtual computational “laboratory”. This “laboratory” is usually a gateway to our computational resources or to the supercomputing centers with even larger computacional facilities. The main goal of theoretical and computational chemistry is to achieve a detailed understanding of chemical and physical processes in order to assist in the interpretation…
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  You are welcome to see this video elaborated by XRQTC.This is a project done with the support of Direccio General de Recerca de la Generalitat de Catalunya through AGAUR. Authors: Xavier Gimenez (UB), Lourdes Vega (Matgas), Jean Didier Marechal (UAB).
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Research Highlights

Home | Highlights 2014

Benzene-Hydrogen Bond (C6H6-HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy

Benzene-Hydrogen Bond (C₆H₆-HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy

M. Albertí, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. Pirani

J. Phys. Chem. A, 118 (2014) 1651

2014-line4-d-250x200

H₂O-C₆H₆, SH₂-C₆H₆, NH₃-C₆H₆, and CH₄-C₆H₆

intermolecular interaction potentials for the represented molecular approaches

The intermolecular potential energy of the C₆H₆-SH₂ and C₆H₆−NH₃ dimers is formulated as combination of electrostatic and nonelectrostatic contributions. The relevant parameters, derived from molecular polarizability components, allow describing in a consistent way both size repulsion and dispersion attraction forces. The features of the most stable configurations predicted by the potential model have been compared with available ab initio and experimental data. Moreover, the strength of the C₆H₆−HX interaction has been analyzed by comparing the obtained results with the corresponding ones for the C₆H₆−H₂O and the C₆H₆−CH₄ systems, investigated previously with the same methodology. Information on the relative orientation of the partners, arising from the anisotropy of the intermolecular interaction, evaluated at different intermolecular distances, has been also obtained. Such information is crucial to evaluate sterodynamics effects in bimolecular collisions.