Open AccessVibrational Analysis of “Dimethylbipyridinylzinc (0) [C12H14N2Zn]”: A DFT Approach
Author(s) -
Tanveer Hasan,
Pooja Singh,
S. H. Mehdi
Publication year - 2019
Publication title -
samriddhi - a journal of physical sciences, engineering and technology
Language(s) - English
Resource type - Journals
eISSN - 2454-5767
pISSN - 2229-7111
DOI - 10.18090/samriddhi.v11i01.3
Subject(s) - hyperpolarizability , polarizability , density functional theory , quantum chemical , dipole , computational chemistry , molecule , moment (physics) , chemistry , molecular vibration , molecular physics , atomic physics , physics , quantum mechanics , organic chemistry
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.