Espectroscopia eletrônica na molécula de heroína

Abstract

Heroin is a semisynthetic substance originated from the acetylation of morphine, has a high addictive activity and is used as a recreational drug and is banned in most countries. Due to the few researches on this element, the present work aims to analyze the electronic spectra of heroin in the ultraviolet and visible region. In order to reach this objective, the Density Functional Theory was used, a method proposed by Hohemberg and Kohn that is based on the use of electronic density instead of the wave function. The functional ones used were B3LYP and B97-D in the base 6-311 ++ G (d,p). With the B3LYP functional, we obtained that in the gas phase, the band of higher energy is in the transition n-π*, which is contrary to the literature, already in solvent, with the same functional, this is corrected and the band of higher energy is the transition π-π*. With the functional B97-D, in the gas phase, heroin is already shown according to the literature. We did not obtain the spectrum in solvent with this functional, but what is expected is that the transition π-π* continues being the one of greater energy. We did not find experimental results to compare the results.