Resumen

JOYCE, Jessica et al. Structure and non linear optical property analysis of 1,2-diphenyl-2-(3-toluidino)-1-ethanone thiosemicarbazone by ab initio calculations. Rev Cub Quim [online]. 2015, vol.27, n.2, pp.204-215. ISSN 2224-5421.

The molecular geometry, net atomic charge and atom electron densities, HOMO-LUMO energy and vibrational frequencies of 1,2-diphenyl-2-(3-toluidino)-1-ethanone thiosemicarbazone were examined theoretically using ab-initio method at the HF/6-31G(d,p) level. The correlation coefficients are reported for bond lengths, bond angles and vibrational frequencies. T he Mulliken and natural atomic charges of title molecule reveal the coordination sites when it undergoes complexation with transition metal ions. The title compound exhibit good nonlinear optical activity.

Palabras clave : 1,2-diphenyl-2-(3-toluidino)-1-ethanone thiosemicarbazone; Hartree-Fock; vibrational; HOMO-HUMO; nonlinear optical activity.

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