Abstract

PUMACHAGUA, R. et al. Theoretical study of the electronic and structural properties through the evolution in the angle of twist of CHO-OH, CHS-OH AND CHS-SH. Rev. Soc. Quím. Perú [online]. 2009, vol.75, n.3, pp.345-352. ISSN 1810-634X.

In this work the evolution of electronic and structural properties of CHO-OH, CHS-OH and CHS-SH, are analysed when the angle of twist is varied to them. Among them: distance of connection, energy, chemical potential (µ), molecular hardness (η) and index of electrofilia (ω). Also the Fukui function (f +(x)°, f -). Some collected data are compared with values available in Literature. The calculations were made at level B3LYP/6-311G**, in the context of the Theory of the Functional ones of the Density, being in general who the molecules remain in a geometry near the 180 and 360° of torsion that allows greater stability them; of the characterized systems most stable was the HCO-OH.

Keywords : angle of twist; theory of the functional ones of the density; function of Fukui; formic acid.

        · abstract in Spanish     · text in Spanish     · Spanish ( pdf )