The molecular structure of nicotinanilide was optimized by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The first order hyperpolarizability of the molecule was calculated, which exhibits the higher nonlinear optical activity. The natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction, which leads to the higher nonlinear optical activity of the molecule. The Frontier molecular orbitals analysis of the molecule shows that the delocalization of electron density occurs within the molecule. The lower energy gap indicates that the hydrogen bond formation between the charged species. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program and the corresponding vibrational spectra were simulated. Hence, the nicotinanilide molecule can be a good candidate for second-order NLO material.
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24 June 2015
SOLID STATE PHYSICS: Proceedings of the 59th DAE Solid State Physics Symposium 2014
16–20 December 2014
Tamilnadu, India
Research Article|
June 24 2015
Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach
S. Premkumar;
S. Premkumar
1Department of Physics,
N.M.S.S.V.N. College
, Madurai-625 019, Tamil Nadu, India
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A. Jawahar;
A. Jawahar
2Department of Chemistry,
N.M.S.S.V.N. College
, Madurai-625 019, Tamil Nadu, India
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T. Mathavan;
T. Mathavan
1Department of Physics,
N.M.S.S.V.N. College
, Madurai-625 019, Tamil Nadu, India
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M. Kumara Dhas;
M. Kumara Dhas
1Department of Physics,
N.M.S.S.V.N. College
, Madurai-625 019, Tamil Nadu, India
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A. Milton Franklin Benial
A. Milton Franklin Benial
*
1Department of Physics,
N.M.S.S.V.N. College
, Madurai-625 019, Tamil Nadu, India
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*
E-mail: miltonfranklin@yahoo.com
AIP Conf. Proc. 1665, 140041 (2015)
Citation
S. Premkumar, A. Jawahar, T. Mathavan, M. Kumara Dhas, A. Milton Franklin Benial; Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach. AIP Conf. Proc. 24 June 2015; 1665 (1): 140041. https://doi.org/10.1063/1.4918250
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