信阳师范学院学报（自然科学版）Issue(3)：337-340,4.DOI:10.3969/j.issn.1003-0972.2014.03.007
9-硅蒽和9-锗蒽与烯烃杂 Diels-Alder反应的理论研究
Theoretical Study on the Hetero-Diels-Alder Reactions of 9-silaanthracene and 9-germaanthracene with Alkenes
摘要
Abstract
The mechanism and potential energy surface of the hetero-Diels-Alder reactions of 9-silaanthracene or 9-germaanthracene with alkenes were investigated using density functional theory ( DFT) at the B3LYP/6-311G**level and the influences of some substituents on the potential energy surface were explored .The obtained results were com-pared with those of the corresponding reactions of silabenzene or germabenzene .The results show that all reactions oc-cur in a concerted but nonsynchronous way and the formation of Si ( Ge)-C bond always keeps ahead the formation of C-C bond.The phenyl group at C atom of ethylene molecules is not in favor of the hetero -Diels-Alder reactions ther-modynamically , however , its influence on the kinetic properties of the reaction are determined by the relative position of phenyl with Si(Ge) atom in products.The mesityl substituent at Si (Ge) atom of 9-silaanthracene or 9-germaan-thracene molecules has an unfavorable effect on the reactions both thermodynamically and kinetically .关键词
9-硅蒽/9-锗蒽/烯烃/杂Diels-Alder反应/密度泛函理论Key words
9-silaanthracene/9-germaanthracene/alkene/hetero-Diels-Alder reaction/density functional theory分类
化学化工引用本文复制引用
王岩,翟秋阁,张莉玲,曾小兰..9-硅蒽和9-锗蒽与烯烃杂 Diels-Alder反应的理论研究[J].信阳师范学院学报（自然科学版）,2014,(3):337-340,4.基金项目
河南省基础与前沿技术研究项目（142300410194）；信阳师范学院青年骨干教师计划资助项目 （）
