New {bis-pyridine-bis-[3-methyl-1-butoxy-(p-methoxyphenyl)phosphonodithioato]}nickel(II) complex: Synthesis, characterization, single crystal structure and theoretical studies

Abstract

Abstract A new octahedral pyridine-phosphonodithioato nickel(II) complex ([(RO)(R)PS2Ni(py)2], R = p-methoxyphenyl-; OR = 3-methyl-1-butoxy-; py = pyridine] was synthesized and elucidated by elemental analysis, MS, vibrational spectroscopies (FTIR and Raman). The single crystal of the compound has been prepared and characterized by single crystal X-ray diffraction. The empirical ground state electron density distribution of [(RO)(R)PS2Ni(py)2] obtained by X-ray crystallography was compared with the theoretical counterpart predicted by density functional theory (DFT) with B3LYP/LANL2DZ level. Moreover, the geometrical structures, atomic charges, frontier molecular orbitals, molecular electrostatic potential (MEP) surfaces and nonlinear optical (NLO) properties were studied by using DFT.