Indium(III) and organotin(IV) 2-(methoxycarbonyl)benzenethiolates: Synthesis, structure and properties

Abstract

Two compounds In(mts)3, 1 and triphenyltin(mts), 2 [where mts = 2-(methoxycarbonyl) ben- zenethiolate] were synthesized and characterized. Both the compounds crystallize in the monoclinic system; 1 with space group P21/c and 2 with space group P21/n. Molecule 1 has a distorted trigonal bipyramidal geometry around the In(III) center. In the case of 1, out of the three mts ligands, two bind (S and O) bidentately while the third one binds mainly through its S atom, whereas 2 has a tetrahedral geometry around Sn(IV) center in which the mts ligand is bonded through its S atom only. Hirshfeld analyses were carried out to understand the nature of weak interactions responsible for the deviation from the ideal geometry of both compounds. Quantum chemical calculations were carried out at the DFT level using B3LYP functional in order to get the optimized geometry and vibrational frequencies. Natural bond orbital analyses (NBO) were performed to explore hyper-conjugative interaction energies, HOMO-LUMO, and various inter and intramolecular transitions. The thermodynamic profiles and electrostatic potential surfaces of the compounds have been investigated. Bulk properties such as dielectric loss/constant and AC conductivities have also been explored.