| 陈炫,聂长明*,蒋司同,张成林,杨挺,杨孝智.量子拓扑方法对硫醇的定量构效关系研究[J].南华大学学报(自然科学版),2009,23(4):84~87.[CHEN Xuan,NIE Chang-ming*,JIANG Si-tong,ZHANG Cheng-lin,YANG Ting,YANG Xiao-zhi.QSPR/QSAR Study on Mercaptans by Quantum Topological Method[J].Journal of University of South China(Science and Technology),2009,23(4):84~87.] |
| 量子拓扑方法对硫醇的定量构效关系研究 |
| QSPR/QSAR Study on Mercaptans by Quantum Topological Method |
| 投稿时间：2009-10-22 |
| DOI： |
| 中文关键词: 量子拓扑指数 硫醇 密度泛函理论(DFT) 量子力学 定量构效关系 |
| 英文关键词:quantum topological index mercaptan density functional theory(DFT) quantum mechanics QSPR/QSAR |
| 基金项目:湖南省优秀博士学位论文基金资助项目(2008YBX01) |
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| 中文摘要: |
| 应用密度泛函理论（DFT）,在B3LYP/6-31+G(d)水平上对20硫醇的分子结构进行几何优化和量化计算.将量子化学计算的部分结果引入分子的拓扑结构中,构建新型分子量子拓扑指数(QT),与计算所得的量化参数Gibbs自由能（G）、恒容摩尔热容（CV）一起描述硫醇的量子拓扑规律.QT指数不仅能有效地区分硫醇的分子结构,而且能较好的描述硫醇理化性质及色谱保留指数的变化规律.大部分所建模型的相关系数都大于0.99.本文对构建的模型采用留一法（LOO）进行验证,结果表明所构建的模型稳健、合理、有效,该方法有望在物质的QSPR/QSAR研究中得到广泛的应用. |
| 英文摘要: |
| 20 molecules of mercaptans were structural optimized and calculated by using density functional theory (DFT) at the B3LYP/6-31+G(d) level of theory.In order to depict the quantum topological change rules of mercaptans,a new molecular quantum topological index QT was constructed by the method which is to introduce some calculated results of quantum chemistry into the structure of molecules together with Gibbs free energy(G),Constant volume mole hot melting(CV) calculated by density functional theory (DFT).Index QT can not only efficiently distinguish molecular structures of mercaptans,but also possess good applications of QSPR/QSAR (quantitative structure-property/activity relationships).And most of the correlation coefficients of the models were over 0.99.The LOO CV (leave-one-out cross-validation) method was used to testify the stability and predictive ability of the models.The validation results verified the good stability,resonable and predictive ability of the models.And this method can be widely used in QSPR/QSAR study. |
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