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Title: Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach

Abstract

The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.

Authors:
; ; ; ;  [1];  [2]
  1. Department of Physics, N.M.S.S.V.N College, Madurai-625019 (India)
  2. Department of Chemistry, N.M.S.S.V.N College, Madurai-625019 (India)
Publication Date:
OSTI Identifier:
22490627
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; AFFINITY; CHARGE DISTRIBUTION; DENSITY FUNCTIONAL METHOD; HARDNESS; INDEXES; MOLECULES; NONLINEAR PROBLEMS; OPTICAL ACTIVITY; POTENTIAL ENERGY; REACTIVITY; SURFACES; UREA

Citation Formats

Asath, R. Mohamed, Premkumar, S., Mathavan, T., Dhas, M. Kumara, Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com, and Jawahar, A.. Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach. United States: N. p., 2015. Web. doi:10.1063/1.4918268.
Asath, R. Mohamed, Premkumar, S., Mathavan, T., Dhas, M. Kumara, Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com, & Jawahar, A.. Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach. United States. doi:10.1063/1.4918268.
Asath, R. Mohamed, Premkumar, S., Mathavan, T., Dhas, M. Kumara, Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com, and Jawahar, A.. 2015. "Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach". United States. doi:10.1063/1.4918268.
@article{osti_22490627,
title = {Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach},
author = {Asath, R. Mohamed and Premkumar, S. and Mathavan, T. and Dhas, M. Kumara and Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com and Jawahar, A.},
abstractNote = {The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.},
doi = {10.1063/1.4918268},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1665,
place = {United States},
year = 2015,
month = 6
}
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