双酚A与双酚B的结构与性质量化

利用量子化学密度泛函理论，采用B3LYP方法在6－311++G(d,p)水平上计算了双酚A的分子结构和电子结构.对双酚A的几何构型、键级、光谱、净电荷布居等进行分析，结合前线轨道理论研究了分子的稳定性和反应活性，同理推导了双酚B的相关性质.利用不同的计算方法研究2种分子的热力学性质，同时给出不同温度的热力学性质参数.

Quantization of Structures and Properties of Bisphenol A and Bisphenol B

The molecular structures and electronic structures of bisphenol A and B are studied by the density functional method B3LYP with 6-311++G(d,p) basis set.Through the analysis of the geometric structure,bond order,specturm and atomic charge opulation,which are consistent with the Frontier molecular orbital theory knowledge,the author explores the stability and the reactivity of bisphenol A,and that was analogy with bisphenol B.Many different methods are used to search the thermodynamic properties about the two molecules,and many thermodynamics property parameters at the different temperature are found.