%0 Journal Article
%T 奥司他韦的密度泛函理论研究<br>Study on Characters of Oseltamivir by Density Functional Theory
%A 柳叶
%A 刘存海
%A 张纪磊
%A 宿德志
%J Journal of Advances in Physical Chemistry
%P 29-39
%@ 2168-6130
%D 2019
%I Hans Publishing
%R 10.12677/JAPC.2019.82004
%X <p align=\"justify\">
	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<sup>？1</sup>、(1000~2000) cm<sup>？1</sup>和(2000~4000) cm<sup>？1</sup>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。<br />
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<sup>？1</sup>, (1000~2000) cm<sup>？1</sup>, (2000~4000) cm<sup>？1</sup>. 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.
</p>
%K 奥司他韦，密度泛函理论，红外光谱，无红外活性<br>Oseltamivir
%K Density Functional Theory
%K Infra-Red Spectrum
%K Non-Infrared Activity
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=30148