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10-02-2017 | Issue 9/2017

Journal of Materials Science: Materials in Electronics 9/2017

Synthesis, characterization and theoretical properties of coumarin NLO single crystal by DFT method

Journal:
Journal of Materials Science: Materials in Electronics > Issue 9/2017
Authors:
K. SambathKumar, S. Nithiyanantham

Abstract

There has been lot of interest for synthesizing cyclic compounds for the purpose of larger biological activity. The Coumarin crystal have been synthesized through Rieman—Tieman and Perkins reactions and further confirmed with UV visible spectra, Nuclear magnetic resonance and X-ray crystallography techniques. The computational structure of Coumarin investigated by GAUUSIAN, B3LYP/6-311G++(d,p) with bass set (6-311G++(d,p) and correlated with structures from various spectroscopical experimental structures. There is a good and fair agreement in charge density and the values of related derived parameters are observed. The reasonable electrical conductivity of molecules by atomic charges is indicated through large fields. The ESP map is found to be positive over the entire range is the evident of the compound. Thermodynamic parameters of crystals can also be computed and interpreted with light of various electric fields.

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