Cálculos de propriedades elétricas da Enamina sob efeito do ambiente, usando a teoria do funcional de densidade

Abstract

From a theoretical point of view, ab initio calculations have been used as an effici-ent tool for the relations of the structural properties of the isolated molecule. But in organic crystals, there is also the need to take into account the effects of neighboring molecules for a proper description of the nonlinear optical properties in the solid state. Thus, the design of materials for non-linear optical properties more efficient, requires theoretical models represen-ting in detail the structural and electronic properties of the crystalline environment. The dipole moment, the polarizability and second linear hyperpolarizability of the asymmetric unit of (1E) -N ’- [(E) -2-cyano-1- (dimethylamino) -2-nitrovinyl] -N, N-dimethyl-ethanimidamide they are investigated through a supramolecular approach in combination with an iterative scheme where electrostatic interaction molecules involved are represented as point loads. The incorporation of fillers is represented by partial atomic charges of perturbation theory Møller-Plesset and Density Functional Theory determined from an electrostatic ChelpG assembly. Using basis functions set 6-311 + G (d), the magnitude of dipole moment and the polarizability is calculated by the perturbation theory Møller-Plesset. The calculation of the second hyperpolarizability using the basic set of functions 6-311 + G (d) was done by Density Functional Theory with the functional density M06HF of the enamine to the monoclinic system and enamine B3LYP functional for the orthorhombic system. The fast convergence is shown for all electrical, electrostatic sug-gesting that this approach may represent a viable way to estimate the electrical properties of organic crystals.