Synthesis, single crystal X-ray, DFT and HSA of N-donor stabilized complexes of cobalt(II) diphenyldithiophosphate: An experimental and theoretical approach Deepika Sharma a , Anu Radha a , Sandeep Kumar a , Amanpreet K. Jassal b , Namrata Rani c , Vikas c , Sushil K. Pandey a, * a Department of Chemistry, University of Jammu, Jammu, 180006, India b Department of Chemistry, Indian Institute of Technology Delhi, New Delhi,110016, India c Quantum Chemistry Group, Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh,160014, India article info Article history: Received 7 October 2019 Received in revised form 24 January 2020 Accepted 31 January 2020 Available online 3 February 2020 Keywords: Diphenyldithiophosphates Single crystal X-ray Hirshfeld surface analysis abstract Monosubstituted diphenyldithiophosphates complexes of cobalt(II) stabilized by nitrogen containing donors, [{(ArO) 2 PS 2 } 2 CoL 2 ] [Ar ¼ 4-(C 2 H 5 )C 6 H 4 (1) and 4-C(CH 3 ) 3 C 6 H 4 (2); L ¼ C 5 H 5 N(1) and 4-(C 2 H 5 ) C 5 H 4 N(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 CoS 4 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 in- teractions and to quantify the space within the molecule having crystalline environment. © 2020 Elsevier B.V. All rights reserved. 1. Introduction The chemistry of sulfur bonded cobalt compounds represents a demanding and exciting research topic in the field of inorganic and structural chemistry. Because of the peculiar features of sulfur species, such as high polarizability, large negative charge, coordi- nation versatility and manifold hapticity, sulfur-based ligands often present “chameleonic” behaviour with respect to their chemical, redox, and electronic properties as well as to their coordination behaviour [1]. O,O՛-Dialkyl dithiophosphates ((RO) 2 PS 2 X) and O,O՛- alkylene dithiophosphates (OGOPS 2 X) (where R ¼ Me, Et, Pr n , Pr i or Bu t , G ¼ eCH 2 CMe 2 CH 2 -, eCH 2 CEt 2 CH 2 -, -CMe 2 CH 2 CHMe or -CMe 2 CMe 2 -, X ¼ H, Na or NH 4 ) are versatile chelating ligands [2e4]. These ligands behaved normally in bidentate manner in variety of complexes with several elements [5e10]. Dithiophos- phate moieties also form penta coordinated and hexa coordinated complexes with metals containing sulfur or nitrogen as donor li- gands [11]. Transition elements as well as non-transition elements show versatile ability to coordinate with bidentate chelating dithio- ligands and have retained great interest over last few decades because of their remarkable structural features and diversified applications [12e20]. Because of the broad spectrum applications of cobalt compounds as magnetic materials containing para- magnetic centres [21], in therapeutic drugs as it has variety of ge- ometries, coordination number and oxidation states [22,23], as divalent metal coordination polymers [24], inhibitors for corrosion of carbon steel [25], in the designing of solar cells [26], as efficient catalyst in CeC bond formation reaction [27], there is continuous and increasing interest in the preparation of Co(II) compounds. Adducts of Co(II) are also used as precursors for the preparation of cobalt oxide and catalyst for a number of reactions such as poly- merization, enantioselective Michael addition [28]. Cobalt metal has low environment impact compared to rare earth materials and in the form of cobalt carbide is a promising material to be used as permanent magnet [29]. Recent years have also witnessed crucial biological applications of cobalt metal. Cobalt is an important constituent of Vit. B 12 and also possess ability of binding with DNA [27 ,30]. All these fascinating properties have attracted particular attention and make this metal extremely appealing. 1,1-dithiolate are remarkable ligands and various coordination complexes with cobalt have been reported in literature [31e39]. The single crystal * Corresponding author. E-mail address: kpsushil@rediffmail.com (S.K. Pandey). Contents lists available at ScienceDirect Journal of Molecular Structure journal homepage: http://www.elsevier.com/locate/molstruc https://doi.org/10.1016/j.molstruc.2020.127835 0022-2860/© 2020 Elsevier B.V. All rights reserved. Journal of Molecular Structure 1207 (2020) 127835