摘要
密度泛函理论是深入理解物质性质的有力工具。选取哌罗匹隆为研究对象,优化得到其稳态构型,计算其Mayer和Wiberg键级、红外吸收光谱、紫外-可见吸收光谱、分子轨道和能级、以及Hirshfeld原子电荷等信息,结果表明哌罗匹隆的活性点位可归属于~(26)N原子,从而为进一步解释其药理学行为奠定化学基础。
Density Functional Theory(DFT) is a strong tool for deep investigation of the material properties. In this research, perospirone was chosen as the research object for optimizing the stable structure, and then calculating the Mayer and Wiberg bond order, FTIR spectrum, UV-Vis spectrum, frontier molecular orbital and energy, atomic charge,etc. The results indicated that the ~(26)N atom can be attributed as the active site. This work paves the way for further understanding the pharmaceutical activity of Perospirone for Schizophrenia.
引文
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