Synthesis, single crystal X-ray, DFT and HSA of N-donor stabilized complexes of cobalt(II) diphenyldithiophosphate: An experimental and theoretical approach

Abstract

Monosubstituted diphenyldithiophosphates complexes of cobalt(II) stabilized by nitrogen containing donors, [{(ArO)2PS2}2CoL2] [Ar = 4-(C2H5)C6H4 (1) and 4-C(CH3)3C6H4 (2); L = C5H5N (1) and 4-(C2H5)C5H4N (2)] have been isolated successfully and structurally characterized by single crystal X-ray analysis. The Co(II) metal ion is surrounded by four sulfur atoms from two bidentate dithio ligands leading to a CoS4 core in the equatorial plane. The nitrogen atoms from two donor ligands are coordinated to the Co(II) atom in a mutually trans position. To further assist the experimental studies, a comprehensive theoretical investigation is also performed using density functional theory (DFT) calculations. Hirshfeld Surface analysis and 2D Finger print plots analysis have been employed to explore intermolecular interactions and to quantify the space within the molecule having crystalline environment.