肉桂酸分子的密度泛函理论研究  

DFT Research into the Cinnamic Acid Molecule

作　　者：宋正恩[1] 

机构地区：[1]河西学院化学化工学院,甘肃张掖734000

出　　处：《河西学院学报》2012年第2期73-76,共4页Journal of Hexi University

摘　　要：采用Gaussian 09程序包中的密度泛函理论(DFT),在B3LYP/6-311+G**水平上,对肉桂酸分子进行了几何构型优化和频率与热力学性质的计算,得到肉桂酸的红外光谱和不同温度下的热力学性质,并对红外光谱进行了归属.结果显示肉桂酸分子E型构型比Z型稳定,二者能量相差27.53625KJ.mol-1;在标准压力下和298-1000K温度范围内,肉桂酸分子的标准摩尔焓(Hm)、标准摩尔热容(Cpm)、标准摩尔熵(Sm)与温度(T)之间呈现二次函数关系.The Geometry structure optimization and frequency calculation of cinnamic acid have been studied by using density functional theory at B3LYP/6-311 ＋G＊＊ level. Infrared spectrum and thermodynamic properties at different temperatures have been obtained and the infrared spectrum has been assigned. The result shows that E- cinnamic acid molecular structure is more stable than the Z-type, the energy difference between them is 27.53625KJ.mol-1. There are function relation formula between the temperature and the thermodynamic properties such as heat capacity, entropy and enthalpy under standard pressure and temperature range 298-1000K.

关 键 词：肉桂酸 光谱 热力学性质 密度泛函理论 

分 类 号：O631[理学—高分子化学]