全文下载：2013010006
龙威a， 黄坤荣b
（南华大学 a.化学化工学院；b.机械工程学院，湖南 衡阳 421001）
摘要： 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。通过对双酚A的几何构型、键级、光谱、净电荷布局等进行分析，结合前线轨道理论探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探究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，为进一步的实验研究做有益的理论补充。
关键词： 双酚A；双酚B；量子化学；密度泛函
中图分类号： O 64.12 文献标志码： A
Theoretical Study on Bisphenol A and Bisphenol B
LONG Weia, HUANG Kun-rongb
(a.SchoolofChemistryand Chemical Engineering; b.School of Mechanical Engineering，University of SouthChina,Hengyang421001,China)
Abstract: The molecular structure and electronic structure of bisphenol A and B were studied by the hybrid density functional method B3LYP with 6-311++G(d,p) basis set. The stabilities and reactivities of the two compounds were investigated through the analysis of their geometric structures, bond orders, spectra and atom charge distributions and according to the front orbital theory. The thermodynamic properties of the two molecules were also studied by several different methods, and the thermodynamic properties at different temperature were obtained.
Key words:bisphenol A; bisphenol B; quantum chemistry; density functional theory(DFT)
收稿日期：2012-05-08
基金项目：湖南省科技计划项目(2008GQH0060).
作者简介：龙威(1983—)，男，实验师.
