IR spectroscopic study and DFT calculations on dibenzyltin dichloride

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literature procedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability, some geometrical parameters, natural charge and electrical potential of atoms, global hardness, electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltin dichloride were calculated. DFT calculations were performed at the B3LYP and B3PW91 methods with LanL2DZ basis set on the title compound. The title compound presents a total dipole moment of 4.2996 and 4.3235 Debye at the B3LYP and B3PW91 methods, respectively. Moreover, the HOMO– LUMO energy gap of 0.16988 and 0.17155 a.u. were obtained for the title compound using B3LYP and B3PW91 methods, respectively. The infrared spectrum of (C6H5CH2)2SnCl2 was studied and analyzed. A good correlation was found between calculated and experimental data. Characteristic vibrational bands of the dibenzyltin dichloride associated with the Sn-C and Sn-Cl stretching vibrations were also identified.