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Title: Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach

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.
Authors:
; ; ;  [1] ;  [2]
  1. Department of Physics, N.M.S.S.V.N. College, Madurai-625 019, Tamil Nadu (India)
  2. Department of Chemistry, N.M.S.S.V.N. College, Madurai-625 019, Tamil Nadu (India)
Publication Date:
OSTI Identifier:
22490617
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; CHEMICAL BONDS; ELECTRON DENSITY; ENERGY GAP; MOLECULAR STRUCTURE; MOLECULES; NICOTINAMIDE; NONLINEAR OPTICS; OPTICAL ACTIVITY; POTENTIAL ENERGY