奥司他韦的密度泛函理论研究

Study on Characters of Oseltamivir by Density Functional Theory

摘要: 本文应用密度泛函理论的B3LYP方法，在6-31G(d)基组水平上对奥司他韦分子进行了理论计算，得到了分子的稳定构型及其红外光谱。研究发现根据分子振动类型的不同，奥司他韦的红外振动光谱主要分布在(0~1000) cm⁻¹、(1000~2000) cm⁻¹和(2000~4000) cm⁻¹三个区域。此外，由于存在简并和无红外活性的现象，红外谱中实际谱线的数目小于实际简正振动的数目。

Abstract: The oseltamivir is studied at the 6-31G(d) basis set level, using the B3LYP method of density func-tional theory, and the stable structure and its infra-red spectrum are gained. After researched, according to vibration modes, the infra-red spectrum of methyl oseltamivir mainly lies in three different regions: (0~1000) cm⁻¹, (1000~2000) cm⁻¹, (2000~4000) cm⁻¹. In addition, due to the existence of degeneracy and non-infrared activity, the practicable number of the spectral line is less than that of the normal modes.