Antimicrobial, spectroscopic, nbo and nlo analysis of (2e)-3-(2h-1,3- benzodioxol-5-yl)-n-(4-chlorophenyl) prop-2-enamide

The title compound, (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)prop-2-enamide (3B5NCE) was synthesized and characterized by FT-IR and FT-Raman spectral analysis. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory(DFT) B3LYP method with 6-311++G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability was also performed. The title compound was screened in vitro for antimicrobial activity against three bacterial and two fungal strains.