Abstract

OLIVEIRA, Boaz G. The electronic structure of the C₂H₃Cl···HX (X = Cl, CN, NC and CCH) vinylcloride complexes evaluated via topological parameters and DFT calculations. J. Argent. Chem. Soc. [online]. 2008, vol.96, n.1-2, pp.42-54. ISSN 1852-1428.

The optimized geometries of the C₂H₃Cl···HX vinylchloride complexes with X = Cl, CN, NC and CCH were obtained at B3LYP/6-311++G(d,p) level of theory. In a first analysis, the (Cl···HX) hydrogen bonds were examined by taking into account their distances, intermolecular interaction energies and CHELPG charge transfer, as well as charge densities obtained through the calculations of theory of Atoms In Molecules (AIM). Moreover, a (X···H) secondary interaction between the hydrogen atoms of vinylchloride and fluorine of HF, nitrogen of both HCN and HNC molecules, and p bond of HCCH was also a target of investigation. This secondary interaction was studied not only in terms of topological criteria or by results of structural and electronic parameters, but it was also analyzed the stretch modes in the infrared spectrum. At last, as far as the vibrational red-shifts of the HX molecules were characterized, the stretch frequencies and absorption intensities of the (X···H) secondary interactions were also identified, but only for the C₂H₃Cl···HCCH complex.

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