Abstract

PRADES-ESCOBAR, Eliecer; CASALS-HUNG, Magaly  and  HERNANDEZ-MOLINA, Yennys. Some molecular properties of 2-Hidroxyimino-1-phenylethanone thiosemicarbazone using theoretical approach. Rev Cub Quim [online]. 2017, vol.29, n.3, pp.390-405. ISSN 2224-5421.

The optimized molecular structure, atomic charges, NBO, electronic properties, NLO of molecule 2-Hidroxyimino-1-phenylethanone thiosemicarbazone (HIPET) have been studied theoretically. The calculations were performed by Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods using 6-31G (d,p) basis set. The stability and charge delocalization of the molecule were studied by natural bond orbital (NBO). The reactivity of the compound of interest was described by HOMO-LUMO energies and global descriptors. The title compound exhibited good nonlinear optical activity and two times greater than thiosemicarcazide.

Keywords : oxime-thiosemicarbazone; Hartree-Fock; Density Functional Theory; nonlinear optical properties; reactivity descriptors.

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