N-donor stabilized complexes of nickel(II) diphenyldithiophosphates: single-crystal X-ray, HSA and computational analysis

Nickel(II) complexes with octahedral coordination stabilized by N-donor ligands corresponds to [{(ArO)2PS2}2Ni·L2] [Ar = 4-(C2H5)C6H4 (3), and 4-C(CH3)3C6H4 (4), (5); L = C5H5N (3), (4) and 4-(C2H5)C5H4N (5)], have been synthesized and characterized by physicochemical and spectroscopic methods. The single-crystal X-ray analysis reveals that NiS4 core is in equatorial plane with two donor ligands in a mutually trans position are coordinated to Ni(II). Theoretical investigations using density functional theory calculations on the complexes were also performed which supports the distorted octahedral geometry around the nickel for the complexes. Hirshfeld surface analysis and 2D fingerprint plot analysis have been employed that display each significant interaction involved. In the complexes (3–5), H···H interactions are major interactions (73%) followed by C···H/H···C, S···H/H···S and O···H/H···O.