Exitações eletrônicas em diacetilmorfina

Abstract

This work is to investigate the electronic excitations in diamorphine. For achieve this goal, we make use of Functional Theory Density (DFT – Density Functional Theory) introduced by Hohenberg and Kohn in 1964, which uses the electron density as key to its formalism variable. The diacetylmorphine is known as heroin, this name that refers to her as a heroin in combating pain. Heroin comes in a context of new substances discovered semi-synthetic, capable of having the benefit of their parent morphine without its effects adverse. The DFT formalism is presented in this paper, in order to know how such a theory and employed in the simulations. Simulations using approximations to the exchange term and correlation, only part of the DFT that does not have its provisions formalism exactly. The approaches used for the exchange and correlation term were functional B3LYP, CAMB3LYP and the B97-D. The results generated by such functional identified reversed for the lower energy transitions to the functional B3LY and CAM-B3LYP, that is, the transitions n→π * has an energy greater than transitions π→π *, however know literature that transitions π→π * has higher energy. The functional one that proved to be able to present results colluded with the literature you respect the spectroscopy, was the B97-D functional, where transitions n→π * has lower energy transitions π→π *. It is valid points, we do not find work in electronic photo-chromic line diacetylmorphine molecule, so we have no experimental data that can corroborate the results found using the functional behind for exchange and correlation term.