Theoretical Calculation of UV-Vis, IR Spectra and Reactivity Properties of Tamoxifen Drug: A Methodology Comparison

Abstract

Some theoretical properties were analyzed and compared with the experimental data for Tamoxifen molecule, a drug commonly used as complementary therapy for breast cancer. The molecular structure and some chemical reactivity parameters were calculated through Density Functional Theory using different functionals, including B3LYP, PBE0, PBEPBE, TPSS, TPSSh and the M05 and M06 density functionals of Minnesota family, all of them combined with a 6-31G (d) basis set. The theoretical IR and ultraviolet-visible (V-Vis) spectra were compared with experimental data. Reactivity parameters are of great importance in the pharmacological testing. For this reason, a correlation between the different chemical models was carried out using the electron affinity and ionization potential calculations. According to the outcomes, the methodology that had a better correlation with the experimental data is M06/6-31G (d).