阿比特龙的红外光谱与前线轨道

Infrared spectra and frontier molecular orbital of abiraterone molecule

采用密度泛函理论的B3LYP混合泛函和6-311G(d,p)基组,通过几何结构优化得到了阿比特龙分子的稳定构型.计算了阿比特龙分子的红外吸收光谱,并与文献数据进行比较,将2971.01、1588.31、1536.13、1450.40、1112.13和1074.44 cm^(-1)等处吸收峰指认为特征吸收峰.在优化计算的基础上,结合Multiwfn软件分析了阿比特龙分子的前线轨道成分,得出阿比特龙分子的亲核能力明显强于其亲电能力,C55、O54原子在95αHOMO中占据的权重分别为61.79%和17.05%,C=O-H部位是其亲核反应的活性中心.研究结果对阿比特龙分子的检测、活性应用等方面具有一定的理论指导意义.

Utilizing the density functional theory with B3LYP complex function at the level of 6 - 311G （ 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 infra- red 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 Muhiwfn software, and it was found out that the nucleophilic ability is stronger than the electrophilic ability. The proportions of C55 and O54 atoms in 95ctHOMO 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.