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SYNTHESIS, SPECTRAL CHARACTERIZATION AND QUANTUM CHEMICAL COMPUTATIONAL STUDIES OF SOME SCHIFF BASES
P.Jayanthi, G. Jesu Retna Raj, M. Sekar

Published in: International Journal of Current Engineering And Scientific Research ( IJCESR)
Volume- 4, Issue-11, pp.6-15, Nov 2017
DPI :-> 16.10046.IJCESR.2017.V4I11.615.2127



Abstract
In the present study, (E)-N-(4- substitutedbenzylidene)-4-fluoro benze nesul fonamides (1-6) have been synthesized and their IR, 1H and 13C NMR spectra were recorded. Density functional theory (DFT) has been used to optimize geometrical parameters, atomic charges, vibrational wavenumbers and intensity of vibrational bands were in good agreement with the corresponding experimental values. In addition, the molecular properties of HOMO-LUMO, MEP and atomic charges of carbon, nitrogen and oxygen were calculated using B3LYP/6-31G (d, p) basis set. The polarizability and first order hyperpolarizability of the synthesized compounds were calculated and interpreted. Keywords: DFT, HOMO – LUMO energies, Hyperpolarizability, MEP, NLO.

Key-Words / Index Term
SCHIFF BASES

How to cite this article
P.Jayanthi, G. Jesu Retna Raj, M. Sekar , “SYNTHESIS, SPECTRAL CHARACTERIZATION AND QUANTUM CHEMICAL COMPUTATIONAL STUDIES OF SOME SCHIFF BASES”, International Journal of Current Engineering And Scientific Research ( IJCESR), 4, Issue-11, pp.6-15, Nov 2017. DPI:16.10046.IJCESR.V4.I11.2127