一种以双π自由基为中间体的亚甲基重排机理的理论研究  

Theoretical Study on a Methylene Rearrangement with Di - π Radical as Intermediate

作　　者：王海翔[1] 尚贞锋[1] 陈兰[1] 潘荫明[1] 赵学庄[1] 

机构地区：[1]南开大学化学系,天津300071

出　　处：《化学学报》1998年第8期766-772,共7页Acta Chimica Sinica

基　　金：国家自然基金(29473102)

摘　　要：用AMI方法对C_(11)H_(10)的热转换反应进行了理论上的研究;计算结果验证了Scott推测的以不寻常的基态双π自由基为中间体的亚甲基重排机理,并且得到了反应途径中的各个过渡态、中间体以及反应过程中各个过渡态的活化能.The semi - empirical method AM1 was used to study the reaction pathway of the thermal isomerization of a homoazulene( 1,5- methano[10] annulene). The conclusion that there is a ground - state di -π- methane radical rearrangement in the reaction pathway is obtained. The geometry, energies of each stationary point in the reaction pathway and the activation energies of each step in the reaction pathway are also calculated.

关 键 词：Homoazulene 双π自由基 亚甲基重排 热转换 

分 类 号：O621.13[理学—有机化学] O624.12[理学—化学]