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Vol. 26 No. 15 (2014): Vol 26 Issue 15

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Experimental and Computational Study on Molecular Structure and Vibrational Analysis of Hydroxybenzopyridine Using DFT Method

https://doi.org/10.14233/ajchem.2014.16114
Rubarani P. Gangadharan
Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai-602 105, India
S. Sampath Krishnan
Department of Applied Physics, Sri Venkateswara College of Engineering, Chennai-602 105, India

Corresponding Author(s) : S. Sampath Krishnan

sambathk@svce.ac.in

Asian Journal of Chemistry, Vol. 26 No. 15 (2014): Vol 26 Issue 15

Abstract

The experimental and theoretical vibrational spectra of hydroxybenzopyridine were investigated. The experimental FT-IR and FT-Raman spectra of the molecule in the powder form were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using density functional B3LYP method with 6-31G(d,p) basis sets by Gaussian program, for the first time. The complete assignments were performed on the basis of the potential energy distribution of the vibrational modes, calculated with scaled quantum mechanical method. The formation of the hydrogen bond was investigated using natural bond orbital (NBO) calculations. The electron density-based local reactivity descriptors such as Fukui functions were calculated. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. The dipole moment (μ) and polarizability (a), anisotropy polarizability (Da) and first order hyperpolarizability (btotal) of the molecule have been reported.

Keywords

FTIR FT-Raman DFT Natural bond orbital
P. Gangadharan, R., & Sampath Krishnan, S. (2014). Experimental and Computational Study on Molecular Structure and Vibrational Analysis of Hydroxybenzopyridine Using DFT Method. Asian Journal of Chemistry, 26(15), 4571–4581. https://doi.org/10.14233/ajchem.2014.16114
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