Publication Type : Conference Proceedings
Publisher : AIP Publishing
Source : AIP Conference Proceedings
Url : https://doi.org/10.1063/1.4918250
Campus : Nagercoil
School : School of Engineering
Year : 2015
Abstract : 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.
Cite this Research Publication : Premkumar, S., Jawahar, A., Mathavan, T., Dhas, M. K., & Benial, A., Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide: A DFT approach, AIP Conference Proceedings (Vol. 1665, No. 1). AIP Publishing, 2015.