New complexes of indium(III) diaryldithiophosphates: Structural characterization and insight into supramolecular interactions

Abstract

Mononuclear aryldithiophosphates of indium(III), In[S2P{OAr}2]3

Ar = (3,5-CH3)2C6H3 (1), (3,4-CH3)2C6H3 (2), (2,5-CH3)2C6H3 (3) and (2,4-CH3)2C6H3 (4), have been synthesized and characterized by elemental analysis, NMR and FT-IR spectroscopy. Single crystal X-ray crystallography reveals that complex 1 belongs to the monoclinic crystal system with the space group P21/c, wherein the indium ion is six fold coordinated with sulfur atoms of the dithiophosphate moiety resulting in a distorted octahedral geometry. Complex 1 contains intermolecular C⋯H, C–H⋯S, C–H⋯π and π⋯π non-covalent interactions that help in attaining the stability of the molecule. A thorough Hirshfeld surface analysis (HSA) has also been carried out to scrutinize the intermolecular non-covalent interactions present within the molecule and the energetic features are evaluated using density functional theory (DFT) calculations. The non-covalent interaction plot (NCI Plot) index and molecular electrostatic potential (MEP) surfaces have also been used to characterize and rationalize the non covalent C–H⋯S, C–H⋯π and π⋯π interactions. © 2022 Elsevier Ltd