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\}.\=
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
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
