用密度泛函理论研究多氯代菲醌的结构和热力学性质  

DFT study on structure and thermodynamic properties of polychlorinated 9,10-phenanthraquinones

作　　者：王雷[1] 

机构地区：[1]滨州医学院药学院,山东烟台264003

出　　处：《化学研究》2012年第6期67-70,共4页Chemical Research

摘　　要：使用Gaussian 03程序,采用密度泛函理论(DFT)在B3LYP/6-31G*水平上对136个多氯代9,10-菲醌(PCPQ)系列化合物进行全优化和振动分析,得到各分子在298.15K、101.3kPa状态下的优势构型.结合Gaussian 03程序的输出文件,计算了PCPQ化合物在200K至1 000K的摩尔恒压热容(Cp,m).用SPSS13.0对Cp,m与温度进行多元线性回归.结果表明:氯原子取代模式对PCPQ化合物的扭角A(C4-C9-C10-C5)有很大的影响;与此同时,Cp,m与T,T-1和T-2之间有着很好的相关性(r2=1.00).The structure optimization and frequency calculation of 9,10-phenanthraquinone（PQ） and 135 polychlorinated PCPQ compounds were conducted using density functional theory（DFT） at the B3LYP/6-31G＊ level of Gaussian 03 software,and their preferred configurations in the ideal gas state at 298.15 K and 101.3 kPa were obtained.Moreover,the values of molar heat capacity of PCPQ compounds at constant pressure（Cp,m） and temperature of 200-1 000 K were calculated based on out-put data of Gaussian 03 software,and the linear regression of Cp,m and temperature was conducted with SPSS13.0.It was found that the chlorine substitution pattern strongly influences the torsional angles C4-C9-C10-C5 of PCPQ compounds.Besides,there is very good relationships between Cp,m and temperature（T,T-1,T-2） for PCPQ compounds.

关 键 词：多氯代9 10-菲醌 结构 热力学性质 密度泛函理论 

分 类 号：O642.1[理学—物理化学]