南华大学学报：自然科学版2012，Vol.26Issue(1)：73-78,6.
基于DFT与量子拓扑学的氯代二苯并呋喃QSPR研究
QSPR Study of PCDFs Based on DFT-Quantum Topological Method
摘要
Abstract
In order to study the quantitative relationship between photolysis half-lives （ t1/2 ） of PCDFs on spruce （ Picea abies） needles and fly ash surfaces and its structure. In this paper, using density functional theory （DFT）, the molecular space structure patterns of 48 polychlorinated dibenzofurans （PCDFs） were optimized,calculated and analysed at the B3LYP/6-31 ＋ G（d） level and the topological distance matrix was built with the space topological distance among atoms. We introduced two quantum topological indicesXP1 ,XP2 based on the topological distance matrix, branch vertex of atoms in a molecule, which was put forward by eolouring atoms in the molecular graph with equilibrium electro-negativity. And two quantitative structure-property relationship（QSPR） models on t1/2of PCDFs on spruce （Picea abies ） needles and fly ash surfaces were developed by partial least regression （PLS）. The calculated results by the model indicate the average relative deviations between calculated values and experimental data of t1/2. To validate the estimation stability for internal samples and the predictive capability for external samples of resulting models, Leave-One-Out （LOO） were performed. And the results shows that the models have good stability and predictability.关键词
氯代二苯并呋喃/光解半衰期/平衡电负性/量子拓扑指数/定量结构-性质相关Key words
polychlorinated dibenzofurans(PCDFs)/photolysis half-lives/equilibrium electro-negativity/quantum topological indices/quantitative strncture-property relationship (QSPR)分类
化学化工引用本文复制引用
肖方竹..基于DFT与量子拓扑学的氯代二苯并呋喃QSPR研究[J].南华大学学报：自然科学版,2012,26(1):73-78,6.基金项目
湖南省卫生厅科研基金资助项目 （）
衡阳市科研基金资助项目 （）
