| 多溴代二苯并呋喃/噻吩热力学性质的定量构效关系 |
| |
| 引用本文： | 堵锡华. 多溴代二苯并呋喃/噻吩热力学性质的定量构效关系[J]. 化工学报, 2010, 61(12): 3059-3066 |
| |
| 作者姓名： | 堵锡华 |
| |
| 作者单位： | 徐州工程学院化学化工学院,江苏,徐州,221008 |
| |
| 基金项目： | 江苏省青蓝工程科研基金,江苏省高校自然科学研究项目,徐州市科技计划研究项目 |
| |
| 摘 要： | 多溴代二苯并呋喃(PBDFs)是剧毒环境污染物,主要来源于溴系阻燃剂的燃烧和高温裂解过程,其性质与其结构有关;多溴代二苯并噻吩(PBDTs)的结构与其非常相似。通过计算多溴代二苯并呋喃和多溴代二苯并噻吩254个分子的原子特征值,利用分子图形学技术获得了一种新的连接性指数——路径指数mP,采用多元回归分析方法建立了PBDFs的分子总能量(ET)、标准焓(H0)、自由能(G0)、标准熵(S0)和恒容热容(c0v)以及PB-DTs的标准焓(H0)、自由能(G0)、标准生成焓(ΔfH0)和标准生成吉布斯自由能(ΔfG0)的定量结构-性质相关模型,相关性良好(r20.995),利用Jackknifed法检验了模型的稳定性和预测能力,Jackknifed检验的相关系数r2均在0.995以上,对标准熵预测的相对平均误差为0.52%,预测结果和文献值基本吻合。
|
| 关 键 词： | 多溴代二苯并呋喃 多溴代二苯并噻吩 热力学性质 路径指数 定量结构-性质相关性 |
QSPR study on thermodynamic properties of polybrominated dibenzofurans and polybrominated dibenzothiophenes |
| |
| DU Xihua. QSPR study on thermodynamic properties of polybrominated dibenzofurans and polybrominated dibenzothiophenes[J]. Journal of Chemical Industry and Engineering(China), 2010, 61(12): 3059-3066 |
| |
| Authors: | DU Xihua |
| |
| Abstract: | Polybrominated dibenzofurans (PBDFs)are important toxic organic contaminants released from the combustion and Pintsch process of brominated flame retardants.The properties of PBDFs are related to their structures.The structure of polybrominated dibenzothiophenes (PBDTs)is similar to that of PBDFs.In this study, atomic characteristic values of 254 molecular structural patterns of PBDEs and PBDTs are calculated, and a new connectivity index, the path index, is obtained by applying the technique of molecule graphics.The path index is combined with five thermodynamic properties of PBDFs, including molecular total energy (ET), standard enthalpy (H0), free energy (G0), standard entropy (S0)and heat capacity at constant volume (c0v), along with four thermodynamic properties of PBDTs, including standard enthalpy (H0), free energy (G0), standard enthalpy of formation (ΔfH0)and standard free energy of formation (ΔfG0）.Nine quantitative structure-property relationship models (r2>0.995)are obtained by multiple linear regression method.The Jackknifed cross validation is used to test the stability and prediction ability of each model and good results (r2>0.995)are obtained.The relative mean deviation is 0.52% to S0.The model developed is in good agreement with the values of S0 in literature. |
| |
| Keywords: | |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《化工学报》浏览原始摘要信息 |
|
点击此处可从《化工学报》下载免费的PDF全文 |
|
