中文摘要：

选取密度泛函理论（DFT）中的B3LYP计算方法,采用6-311G＊＊基组,运用Gaussian 03程序对多羟基二苯并呋喃（PHODFs）羟基不同取向产生的不同构象的分子结构进行了全优化计算,得到了标准状态下各分子的热力学数据。通过对总能量ET的比较发现：在PHODFs中存在3类氢键,并采用电子密度拓扑分析验证了氢键的存在。在此基础上计算了135个分子对应的最稳定构象的分子结构,计算了从200—1 000 K的摩尔定压热容（C,p m）,并用最小二乘法求得Cp,m与温度（T,T-1,T-2）之间的相关方程,相关系数R2均为1.000,所建模型可以用来预测相应参数。

英文摘要：

The optimizational calculations of polyhydroxylated dibenzofurans（PHODFs） of isomers with hydroxyl towards different orientation were carried out by using density functional theory（DFT） method at the B3LYP/6-311G＊＊ level and their thermodynamic parameters in the standard state were obtained.It shows that three kinds of hydrogen bonds may exist in PHODFs by comparing total energy ET,which is proved by electronic density topology analysis.135 PHODFs which are relatively stable were calculated on the basis of Gaussian 03 output files,and the values of Cp,m at 200—1 000 K were calculated by using statistical thermodynamics calculation program;the correlation equations between Cp,m and temperature（T,T-1,T-2） were obtained with the least square method,and the correlation coefficients（R2） are all equal to 1.000.The model can be used to predict the parameters for Cp,m.