ESTUDO TEÓRICO POR DFT DAS PROPRIEDADES ESTRUTURAIS E ELETRONICAS DO FÁRMACO TEMOZOLOMIDA

Abstract

The work presented is based on the theoretical structural and electronic analysis of the drug Temozolomide by electronic structure methods by DFT using the Gaussian16® software. The structure was optimized using the functional m06-2x and “basis set” 6-311G* for all atoms. The bond lengths and angles theoretically obtained are in good agreement with the reported experimental data, presenting absolute errors between 0.61 and 3.14%. The vibrational spectrum in the infrared region presents the bands referring to the C=O ketone and C=O stretches of the amide group at 1752 and 1729 cm-1, respectively. The absorption spectrum in the UV-vis region has four main bands at 172, 196, 225 and 285 nm. We can also observe that the spectrum does not present a band above 400 nm, which indicates that the compound is colorless.