Vibrational Analysis of “Dimethylbipyridinylzinc (0) [C12H14N2Zn]”: A DFT Approach

Tanveer Hasan; P. K. Singh; S. H. Mehdi

Tanveer Hasan Deptt. of Physics, Shia P.G. College, Lucknow, (U.P.) India.
P. K. Singh Professor and Head of Deptt. of HAS, School of Management Sciences, Lucknow (U.P.)India.
S. H. Mehdi Deptt. of Chemistry, Shia P.G. College, Lucknow, (U.P.) India.

Keywords: C12H14N2Zn; Dimethylbipyridinylzinc (0), Quantum chemical calculations; DFT, Vibrational Assignments

Abstract

Theoretical quantum chemical studies and spectroscopic investigations on “Dimethylbipyridinylzinc (0) C12H14N2Zn” have been carried out. The quantum chemical density functional theory (DFT) method at B3LYP/3-21G level is used to obtain the equilibrium geometries. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. The NLO behaviour of the title compound is described by electric parameters like dipole moment, polarizability and first hyperpolarizability. Besides it the thermodynamical and electronic parameters are also calculated to get a better insight of the molecule under study.

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