C_(60)加成反应的理论研究  

Theoretical Study on the Addition Reaction Mechanisms of C\-\{60\}

作　　者：尚贞锋[1,2] 潘荫明[1,2] 王海翔[1,2] 赵学庄[1,2] 唐敖庆[1,2] 

机构地区：[1]南开大学化学系 [2]吉林大学理论化学研究所

出　　处：《高等学校化学学报》1999年第3期432-437,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：用ＡＭ１方法研究了Ｃ６０与醌并二烯加成反应的机理，并对反应的过渡态及加成产物的构型进行了优化．研究发现，醌并二烯与Ｃ６０的加成是协同进行的，反应的活化能较低；而氧取代的醌并二烯与Ｃ６０的加成是协同进行但不同步，反应的活化能较高．Detailed AM1 calculation is reported for the reaction mechanism of C\-\{60\} with \{\%o\%\|quinodimethanes\}. The geometries of products and transition states have been optimized. The result show that the reaction of C\-\{60\} with \%o\%\|quinodimethanes has a concerted mechanism. Frontier orbital theory was used to study the reactivity of dienes and it was found that the reaction was controlled by the LUMO of C\-\{60\}.\=

关 键 词：C60 加成反应 协同机理 AM1 环加成 醌并二烯 

分 类 号：O613.71[理学—无机化学] O626.4[理学—化学]