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

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 mo...

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Bibliographic Details
Main Authors: Asath, R. Mohamed, Premkumar, S., Mathavan, T., Dhas, M. Kumara, Benial, A. Milton Franklin, Jawahar, A.
Format: Conference Proceeding
Language:English
Subjects:
AFFINITY
CHARGE DISTRIBUTION
Charge transfer
Chemical potential
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Conformational analysis
DENSITY FUNCTIONAL METHOD
Electron affinity
Energy distribution
HARDNESS
INDEXES
Ionization
Mathematical analysis
Molecular orbitals
MOLECULES
Nonlinear optics
NONLINEAR PROBLEMS
OPTICAL ACTIVITY
Organic chemistry
POTENTIAL ENERGY
REACTIVITY
Softness
Stability analysis
SURFACES
UREA
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Summary: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4918268