Infrared spectra and frontier molecular orbital of abiraterone molecule

Utilizing the density functional theory with B3LYP complex function at the level of 6 - 311 G (d, p) basis set, the stable molecular structure of abiraterone was obtained by geometry analysis. Infrared absorption spectra of abiraterone were calculated by the same method and basis set. Compared with the experimental infrared absorption spectra in the literature, the peaks of 2971.01, 1588.31, 1536.13, 1450.40, 1112.13 and 1074.44 cm -1 were assigned as the six peaks of infrared absorption spectra characteristics. Based on the result of geometry analysis, the frontier orbital compositions were calculated with Multiwfn software, and it was found out that the nucleophilic ability is stronger than the electrophilic ability. The proportions of C55 and O54 atoms in 95 α HOMO orbital are respectively 61.79% and 17.05% by calculation, so the position of C = O - H is the most active spot in nucleophilic reaction. The research mentioned above has certain theoretical directive significance in detection and biological activity application of the abiraterone molecule. (authors)