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Vol. 26 No. 14 (2014): Vol 26 Issue 14

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Molecular Structure, Vibrational Spectra, Theoretical NBO and HOMO-LUMO Analysis of Bi-Glycine Hydrobromide by DFT Method

https://doi.org/10.14233/ajchem.2014.16093
N. Balamurugan
Department of Physics, PERI Institute of Technology, Chennai-600 048, India
C. Charanya
Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur-602 117, India
S. Sampathkrishnan
Department of Applied Physics, Sri Venkatashwara College of Engineering, Sriperumbudur-602 117, India

Corresponding Author(s) : N. Balamurugan

n_rishibalaa@yahoo.co.in

Asian Journal of Chemistry, Vol. 26 No. 14 (2014): Vol 26 Issue 14

Abstract

An organic non linear optical material of bi-glycine hydrobromide was successfully grown by slow evaporation method. The optimized molecular geometry, harmonic vibrational spectra, natural bond orbital (NBO) analysis, highest occupied molecular orbital and lowest un occupied molecular orbital, milliken atomic charge, thermodynamic properties of zero-point vibrational energies, rotational constants, dipole moment, entropies were calculated for the title compound by density functional B3LYP method with 6.31 ++G(d,p) basis set using Gaussion 03 W program program package on a intel core i3/1.6 GHz personal computer. We also recorded the FT-IR, FT Raman spectra of bi-glycine hydrobromide at room temperature.

Keywords

Vibrational spectra DFT Natural bond orbital analysis HOMO-LUMO Bi-glycine hydrobromide
Balamurugan, N., Charanya, C., & Sampathkrishnan, S. (2014). Molecular Structure, Vibrational Spectra, Theoretical NBO and HOMO-LUMO Analysis of Bi-Glycine Hydrobromide by DFT Method. Asian Journal of Chemistry, 26(14), 4259–4265. https://doi.org/10.14233/ajchem.2014.16093
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