Structural studies on some dithiophosphonato complexes of Ni(II), Cd(II), Hg(II) and theoretical studies on a dithiophosphonato Ni(II) complex using density functional theory

摘要

In this study, three dithiophosphonic acid complexes, namely, trans-bis-[O-3-methylbutyl (4-methoxyphenyl)dithiophosphonato]nickel(II), Ni(L)(2); bis-{bis-[O-3-phenylpropyl (4-methoxyphenyl) dithiophosphonato]cadmium(II), [Cd(L)(2)](2) and bis-(bis-[O-3-methylbutyl (4-methoxyphenyl)dithiophosphonato]mercury(II)}, [Hg(L)(2)](2) were prepared. The compounds were characterized by elemental analysis; MS; FTIR and Raman spectroscopies and were also investigated by H-1-, C-13- and P-31- NMR. The Ni(L)(2) complex was elucidated by X-ray crystallography, molecular characterization and density functional modelling studies. The molecular structure obtained from X-ray single-crystal analysis of the Ni(L)(2) complex in the ground state has been compared using density functional theory (DFT), B3LYP functional with 6-311G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges and nonlinear optical (NLO) effects have been investigated by using DFT. The experimental (spectroscopic) and calculated vibrational frequencies (using DFT) of the Ni(L)(2) have been compared. There exists a good correlation between experimental and theoretical data for the Ni(L)(2) complex. (C) 2015 Elsevier B.V. All rights reserved.