信阳师范学院学报（自然科学版）2012，Vol.25Issue(4)：456-460,5.DOI:10.3969/j.issn.1003-0972.2012.04.009
多氯苊化合物分子结构和热力学性质的理论研究
Theoretical Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Acenaphthene Compounds
摘要
Abstract
Molecular geometric structures of 35 polychlorinated acenaphthene (PCACE) compounds were calculated using density functional theory (DFT) at the B3LYP/6-311G* * level and some thermodynamic properties of them in the ideal gas state were obtained. The relations of these thermodynamic properties with the number and position of chlorine atoms were also explored. The stability order of PCACE compounds was obtained according to the magnitude of the relative standard Gibbs free energy of formation ( △n.f Gθ). The results shown that all atoms are in the same plane for all PCACE isomers except four H atoms. The change of △fHθ and △fGθ of the most stable PCACE isomers with increasing the number of chlorine atoms is different from that in least stable PCACE congeners. The values of △fHθ and △fGθ for PCACE isomers with the same number of chlorine atoms showed a strong dependence on the position of chlorine atoms and the relative thermodynamic stability of PCACE congeners was determined mainly by intramolecular adjacent C1…C1 nuclear repulsive interaction between Cl atoms at two different six - membered rings.关键词
多氯苊/分子结构/热力学性质/相对稳定性/密度泛函理论Key words
polychlorinated acenaphthenes/ molecular structures/ thermodynamic properties/ relative stability/ density functional theory分类
化学化工引用本文复制引用
曾小兰,陈小周..多氯苊化合物分子结构和热力学性质的理论研究[J].信阳师范学院学报（自然科学版）,2012,25(4):456-460,5.基金项目
河南省教育厅科学技术研究重点项目(12B150025) （12B150025）
信阳师范学院青年骨干教师计划资助项目 （）
