对乙酰氨基酚的密度泛函理论研究
|
摘要
本文应用密度泛函理论的B3LYP方法,在6-31G(d)基组水平上对对乙酰氨基酚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。分析后发现,根据分子振动类型的不同可将红外光谱划分为(0～500)cm-1、(500～3000)cm-1和(3000～4000)cm-1 3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。该研究有助于更好的了解对乙酰氨基酚的结构特点和红外光谱特性,为对乙酰氨基酚的实际运用提供一定的理论指导。
The paracetamol is studied at the 6-31 G(d) basis sets leve, using the B3 LYP method of density functional theory, and the stable structure and its infra-red spectrum are gained. After researched, according to vibration modes, the infra-red spectrum of paracetamol mainly lies in four different regions:(0～500)cm-1,(500～3000)cm-1,(1500～3000)cm-1 and(3000～4000)cm-1. Beside,because of existence of degeneration and non-infrared activity,the practicable number of the spectral line is less than that of the normal modes.
The paracetamol is studied at the 6-31 G(d) basis sets leve, using the B3 LYP method of density functional theory, and the stable structure and its infra-red spectrum are gained. After researched, according to vibration modes, the infra-red spectrum of paracetamol mainly lies in four different regions:(0～500)cm-1,(500～3000)cm-1,(1500～3000)cm-1 and(3000～4000)cm-1. Beside,because of existence of degeneration and non-infrared activity,the practicable number of the spectral line is less than that of the normal modes.
引文
[1]李春福,李燕,李懂,等.影响对乙酰氨基酚用药因素的探讨[J].湖北理工学院学报,2014,(2):11-16.
[2]韦勇.对乙酰氨基酚缓释颗粒研究[J].当代经理人, 2006,(6):149-150.
[3]梁瑞玲,李刚,张耀光.三聚氰胺和三聚氰酸的密度泛函理论研究[J].科技传播, 2010,(18):88-91.
[4]张李东,谢代前.碳酸脱氢酶催化中质子转移机理的密度泛函理论[J].科学通报,2005,(18):72-75.
[5]宁永成.有机化合物结构鉴定与有机波谱学[M].北京:科学出版社, 2000.223-227.
[2]韦勇.对乙酰氨基酚缓释颗粒研究[J].当代经理人, 2006,(6):149-150.
[3]梁瑞玲,李刚,张耀光.三聚氰胺和三聚氰酸的密度泛函理论研究[J].科技传播, 2010,(18):88-91.
[4]张李东,谢代前.碳酸脱氢酶催化中质子转移机理的密度泛函理论[J].科学通报,2005,(18):72-75.
[5]宁永成.有机化合物结构鉴定与有机波谱学[M].北京:科学出版社, 2000.223-227.