Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method

Abstract

– Nickel (II) complexes of ortho-naphthaquinone semicarbazone and thiosemicarbazone were studied theoretically. [Ni(NQSC)2] (1) and [Ni(NQTS)2] (2) complexes were synthesized and geometric parameters, vibrational frequencies and UV-VIS spectrum of mentioned complexes were obtained by Afrasiabi et al. in 2005 [1]. In this study, geometric parameters, vibrational spectrum, Transition Character (TC) analysis and UV-VIS spectrum were calculated as theoretically