ESTUDO TEÓRICO POR DFT DAS PROPRIEDADES ESTRUTURAIS E ELETRÔNICAS DO FÁRMACO ADAPALENO

Abstract

This paper present the theoretical study of the structural and electronic properties of the drug Adapalene. The study uses the DFT method with functional M06-2x and basis set ” 6-311G(2d,2p). The structure was optimized, the vibrational spectrum in the theoretical infrared region presents two main bands located at 1313 cm-1 which was attributed to the folding in the plane of the OH group of the carbonyl and CH of the adamantane ring and at 1874 cm-1 attributed to the stretching of the carbonyl CO group. The HOMO and LUMO frontier orbitals were calculated with energies of -0.264410 and -0.043470 hartree and the gap obtained was 143.9 Kcal/mol. The absorption spectrum in the UV-vis region showed four main bands at 170, 207, 237 and 282 nm.