Synthesis, experimental and theoretical analyses of bis(2-ethylphenyl)phosphorodithioates of nickel(II)

Abstract

Bis(2-ethylphenyl)dithiophosphates of nickel(II) of the composition [{(2-C2H5)C6H4O}2PS2]2Ni (1) and [{(2-C2H5)C6H4O}2PS2(C5H5N)]2Ni (2) were isolated successfully and characterized by experimental and theoretical analyses. Single crystal X-ray diffraction analysis of the complex (2) exhibits that nickel atom is hexa-coordinated with four sulfur atoms of dithio moiety at the equatorial position and two nitrogen atoms of pyridine on axial position. In addition, several non-covalent interactions were also observed that assist to form supramolecular architecture. An exhaustive investigation of the Hirshfeld surface (HS) analysis enables contributions to the crystal packing of the complex (2). The non-covalent interactions were identified using HS and two dimensional finger print plot (2D-FP) analysis. DFT/TD-DFT studies were also used to provide comparable theoretical data along with MEP map and electronic energy gap of HOMO→LUMO.