alexa Theoretical Investigation of the Molecular Structure, V
ISSN: 2376-130X

Journal of Theoretical and Computational Science
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Research Article

Theoretical Investigation of the Molecular Structure, Vibrational Spectra, NMR, UV, NBO Analysis, Homo and Lumo Analysis of 2-(1-Piperazinyl) Ethanol

Mekala R, Mathammal R* and Sangeetha M

Department of Physics, Sri Sarada College for Women, Salem, Tamil Nadu, India

*Corresponding Author:
Mathammal R
Department of Physics
Sri Sarada College for Women
Salem, Tamil Nadu, India
Tel: 0427-2447664
E-mail: [email protected]

Received date: April 30, 2015; Accepted date: May 09, 2015; Published date: May 22, 2015

Citation: Mekala R, Mathammal R, Sangeetha M (2015) Theoretical Investigation of the Molecular Structure, Vibrational Spectra, NMR, UV, NBO Analysis, Homo and Lumo Analysis of 2-(1-Piperazinyl)Ethanol J Theor Comput Sci 2:127. doi: 10.4172/2376-130X.1000127

Copyright: © 2015 Mathammal R, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

 

Abstract

Quantum chemical calculation of geometries and vibrational wavenumbers of 2-(1-piperazinyl) ethanol in a ground state level are carried out by using density functional theory (DFT/B3LYP) method with 6-31+G(d,p)basis set. The harmonic vibrational frequencies are calculated and scaled values have been compared with experimental FTIR, FT-RAMAN spectra. The stability of the molecule arising from hyper conjugative interaction and the charge delocalization has been analyzed using natural bond orbital (NBO) analysis. A study on the electronic properties such as HOMO and LUMO energies are performed by time-dependent DFT (TD-DFT). NLO property of the title compound is calculated. The 1H and 13C NMR chemical shifts of the molecule are calculated by the gauge independent atomic orbitals method. The mapping of electrostatic potential energy surface (MEP) is performed for the title compound.

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