Estudo das propriedades ópticas e geométricas de dois derivados de Chalcona

Abstract

: In the present study, calculations of geometric and electrical properties of two chalconas in solvent medium. The calculations were obtained with the aid of functional density theory and the solvent media were simulated with the polarizable continuous model. Two compounds of the class of chalconas: (E)-1-(4-metilfenil)-3-fenillprop-2-en-1-ona and (E)-1-(4-Nitrofenil)-3-fenilprop-2-en-1-ona. The electrical properties calculated for both compounds were: the moment of total dipole, linear polarizability and the first and second hyperpolarizability, using the theory level B3LYP / 6-311 + G (d) optimisation in different solvent media and the CAM-B3LYP / 6-311+G(d) calculation of nonlinear optical properties. The dynamic behavior of the first hyperpolarizability of di Hyper-Rayleigh spersion was studied according to the frequency of the electric field. The calculations obtained and studied from a percentage difference show that the compound (E)-1-(4-Nitrofenil)-3-fenilprop-2-en-1- ona presents better optical properties, in which a discussion about the outcome of the β_HRS among the prosotic and aprecotic solvents, as well as polar and non-polar solvents, were also analyzed. In order to present a more complete analysis, studies on border orbitals have been added (HOMO-LUMO) and in the appendix of the work there is a discussion about the crystal of molecules via analysis of the surface of Hirshfeld.