Synthesis, characterization and research supported by the functional theory of the density of the electronic, photophysical and charge transfer properties of the bridge-acceptor-donor of (E)-3-(benzo[d]1,3]dioxol-5 -il)-1-(4-methoxyphenyl)prop-2-en-1-one.

Abstract

Through the computational study of (E)-3-(Benzo[d][1,3]dioxol-5-yl)-1-(4-methoxyphenyl) prop-2-en-1-one (BDMFP) previously synthesized and characterized by spectroscopic techniques; From the optimized structure, the properties of electronic and vibrational transitions, border orbitals and based on the finite field approach were obtained, nonlinear optical parameters (ONL) such as dipole moment, polarizability, polarisable anisotropy, hyperpolarizability were calculated first and second order; which showed that the molecule has reasonably good nonlinear optical behavior (NLO); In addition, global and local reactivity was studied using the electrostatic potential map (MEP) and Fukui functions; using the DFT method cam-B3LYP / 6-311 ++ G (d, p) that showed good correlation with the experimental results; These calculations were carried out with the Gaussian09W and GaussView 5.08 program as a graphical interface. Finally, a prediction of the biological activity of the compound was made against an endothelin type B membrane receptor, comparing the results with coupling patterns of a molecule already studied and biologically recognized as a dual antagonist of this type of receptors.