Quantitative structure-activity relationship models for predicting reaction rate constants of phenyl-based compounds with hydrated electrons and their mechanistic pathways
作者单位：东北师范大学环境学院
会议名称：《第二次全国计算毒理学学术会议暨中国毒理学会第一届计算毒理专业委员会第二次会议》
会议日期：2018年
学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
关 键 词：Hydrated electron(eaq-) Second order rate constants QSARmodels Single electron transfer Quantum chemical calculation
摘 要：The hydrated electron(eaq-)-based reduction processes are promising for removing organic pollutants in water engineering *** reductive kinetics,especially the second order rate constants(keaq-) of eaq-with organic compounds,is important for evaluating and modeling the advanced reduction *** this study,the keaq-