IR spectroscopic study and DFT calculations on dibenzyltin dichloride

Subject Areas : Journal of Physical & Theoretical Chemistry

Leile Rahimi Ahar ¹ , Moayad Hossaini Sadr ² , Karim Zare ³ , Samad Motameni Tabatabei ⁴

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Received: 2014-12-05 Accepted : 2014-12-05 Published : 2014-12-01

Keywords: IR spectroscopy, HOMO-LUMO energy gap, Dibenzyltin dichloride, DFT,

Abstract :

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. 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 dibenzyltindichloride were calculated. DFT calculations were performed at the B3LYP and B3PW91 methodswith LanL2DZ basis set on the title compound. The title compound presents a total dipole moment of4.2996 and 4.3235 Debye at the B3LYP and B3PW91 methods, respectively. Moreover, the HOMOLUMO energy gap of 0.16988 and 0.17155 a.u. were obtained for the title compound using B3LYPand B3PW91 methods, respectively. The infrared spectrum of (C6H5CH2)2SnCl2 was studied andanalyzed. A good correlation was found between calculated and experimental data. Characteristicvibrational bands of the dibenzyltin dichloride associated with the Sn-C and Sn-Cl stretchingvibrations were also identified.