Mixed ligand complexes of Pt(II) Tertiary phosphines and 1-(benzo[d] thiazol-2-yl)-3-phenylthiourea; Crystal structure and DFT of [Pt (C14H9N3S2)(dppe)].CH2Cl2 14 H 9 N 3 S 2 )(dppe)].CH 2 Cl 2

This paper describes a series of Pt(II) thiourea complexes (1-4). 1-4 ). The complexes were synthesized by a reaction between [PtCl2(diphos)] 2 (diphos)] and the ligand 1-(benzo[d]thiazol-2-yl)-3-phenylthioure in the presence of triethylamine, with all reactants present in equimolar amounts. The produced complexes exhibited square planar geometry, which was validated by FT-IR and 1 HNMR . Single crystal XRD study revealed that the coordination geometry was distorted square planar in [Pt(Btzt)(dpppe)]. Hirshfeld surface analysis was used to delve deeper into the intermolecular interactions which showed that the combined contribution of H & ctdot;H & ctdot; H and H & ctdot;C & ctdot; C contacts in the stabilization of the supramolecular assembly was 81.3%. A void analysis was carried out which showed that there was no large cavity in the supramolecular assembly. Theoretical studies were also conducted on [Pt(Btzt) (dpppe)]. The DFT analysis was carried out using the B3LYP Hybrid method in combination with Def2-SVP. The theoretical findings indicated just 3% differences between the theoretical and experimental Figures. Furthermore, the computed HOMO-LUMO gap was 3.4 eV, which was close to the anatase photocatalyst's band gap. DFT predicted that all complexes are non-magnetic with mu B B = 0. There are high electron donation and back-donation between heteroatoms and transition metals in the complexes.