Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2015 Vol: 7 Issue: 4

Synthesis, crystal structure, spectral analysis and theoretical investigation of (E)-3-(4-(dimethylamino)phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one by DFT and AIM theory

Abstract

A new chalcone (E)-3-(4-(dimethylamino) phenyl)-1-(2-hydroxyphenyl) prop-2-en-1-one was synthesized and characterized by elemental analyses, FT-IR, 1H NMR, UV-Vis spectroscopy and single crystal X-ray. Quantum chemical calculations have been performed at DFT level of theory using B3LYP functional and 6-311G (d, p) as basis set. The geometrical parameters of the compound obtained from XRD studies are in agreement with the calculated DFT parameters. The calculated 1H NMR chemical shifts using gauge including atomic orbitals (GIAO) approach are in good conformity with the observed chemical shifts. Potential energy distribution (PED) for the normal modes of vibrations was done using Gar2ped program. The time dependent density functional theory (TD-DFT) was used to assign the nature of different electronic transitions within molecule in gas as well as in solvent phase. Non linear optical (NLO) behavior of title compound was investigated by the computed value of first hyperpolarizability (β0). Also, the solvent induced effect on the NLO properties were studied by using self-constitent reaction field (SCRF) method using polarised continuum model (PCM). Stability of molecules as a result of hyperconjugative interactions and electron delocalization were analyzed using NBO analysis. Intramolecular interactions were analyzed by AIM approach. The chemical reactivity descriptors were calculated to study the reactive sites within molecule.