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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… Click to show full 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.
Journal Title: Journal of Molecular Structure
Year Published: 2020
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