Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach
- Department of Physics, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India)
- PG & Research Department of Physics, Lady Doak College, Madurai 625002, Tamilnadu (India)
- Department of Chemistry, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India)
The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry 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. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.
- OSTI ID:
- 22589266
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1731; ISSN APCPCS; ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
AMINES
COMPUTER CALCULATIONS
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
ENERGY SPECTRA
ETHANOL
INTERMOLECULAR FORCES
MOLECULES
NICOTINAMIDE
OPTICAL ACTIVITY
PHASE STABILITY
POTENTIAL ENERGY
REACTIVITY
SURFACES
ULTRAVIOLET RADIATION
UREA
V CODES
VIBRATIONAL STATES
VISIBLE SPECTRA