{"title":"推导了碳-甲基键气相均解动力学数据的QSPR模型","authors":"Rein Hiob, Mati Karelson","doi":"10.1016/S0097-8485(01)00112-7","DOIUrl":null,"url":null,"abstract":"<div><p>A quantitative structure–property relationship study was carried out on the kinetic parameters of the gas-phase homolysis for 58 different CCH<sub>3</sub> bonds using the <span>codessa</span> program. Six-parameter models were developed for the prediction of the log<!--> <em>k</em> (1047 K) and the parameters of the Arrhenius equation, log<!--> <em>A</em> and <em>E</em>. These correlations were obtained by employing the theoretical molecular descriptors, derived from only the information encoded in the chemical structure of compounds.</p></div>","PeriodicalId":79331,"journal":{"name":"Computers & chemistry","volume":"26 3","pages":"Pages 237-243"},"PeriodicalIF":0.0000,"publicationDate":"2002-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0097-8485(01)00112-7","citationCount":"7","resultStr":"{\"title\":\"QSPR models derived for the kinetic data of the gas-phase homolysis of the carbon–methyl bond\",\"authors\":\"Rein Hiob, Mati Karelson\",\"doi\":\"10.1016/S0097-8485(01)00112-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A quantitative structure–property relationship study was carried out on the kinetic parameters of the gas-phase homolysis for 58 different CCH<sub>3</sub> bonds using the <span>codessa</span> program. Six-parameter models were developed for the prediction of the log<!--> <em>k</em> (1047 K) and the parameters of the Arrhenius equation, log<!--> <em>A</em> and <em>E</em>. These correlations were obtained by employing the theoretical molecular descriptors, derived from only the information encoded in the chemical structure of compounds.</p></div>\",\"PeriodicalId\":79331,\"journal\":{\"name\":\"Computers & chemistry\",\"volume\":\"26 3\",\"pages\":\"Pages 237-243\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2002-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S0097-8485(01)00112-7\",\"citationCount\":\"7\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computers & chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0097848501001127\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computers & chemistry","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0097848501001127","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 7
摘要
采用codessa程序对58种不同CCH3键的气相均解动力学参数进行了定量构效关系研究。建立了六参数模型，用于预测log k (1047k)和Arrhenius方程的参数，log A和e。这些相关性是通过使用理论分子描述符获得的，这些描述符仅来自化合物化学结构中的编码信息。
QSPR models derived for the kinetic data of the gas-phase homolysis of the carbon–methyl bond
A quantitative structure–property relationship study was carried out on the kinetic parameters of the gas-phase homolysis for 58 different CCH3 bonds using the codessa program. Six-parameter models were developed for the prediction of the log k (1047 K) and the parameters of the Arrhenius equation, log A and E. These correlations were obtained by employing the theoretical molecular descriptors, derived from only the information encoded in the chemical structure of compounds.
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