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IJSTR >> Volume 8 - Issue 10, October 2019 Edition

International Journal of Scientific & Technology Research  
International Journal of Scientific & Technology Research

Website: http://www.ijstr.org

ISSN 2277-8616

Density Functional Theory And Non Linear Optical Activity Study On Ethyl (2E)-2-Cyano-3-(1H-Indol-3-Yl) Acrylate And Its Water-Complexes

[Full Text]



V. K. Suma, D. Aruldhas



DFT, NLO, Charge, Watercomplex



The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers of EIA and its water-complex have been performed using density functional theory(DFT) method with 6-311G(d,p) basis set. HOMO-LUMO energy gap, local softness and electrophlicity indices for selected atomic sites of the EIA and its water-complex were determined. The first and second order hyperpolaristability confirm the NLO property of the molecules.



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