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

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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