C_(60)环酮衍生物C_(66)H_8O与C_(67)H_(10)O顺反异构体的结构及光谱研究

Theoretical Studies on the Structures and Electronic Spectra of two [2+2] photocloadducts of cyclic enones to C_(60)- C_(66)H_8O and C_(67)H_(10)O

用AM1，INDO/CI方法研究了C60与2-环己烯-1-酮和2-环庚烯-1-酮[2+2]环加成所得衍生物C_(66)H8O和C67H1O的结构。结果表明，两种衍生物的顺反异构体都只具有C1对称，C66H8O的顺式异构具有较低的能量和较小的偶极矩，C67H10的顺式并构体能量较低，但偶极矩较大，以优化构型为基础，计算加成产物的UV谱，对电子跃迁进行了理论指认，并分析了光谱移动的原因。

Semiempirical methods AMl and INDO/CI were used to study the structure and electronicspectra of two [2+2] photocycloadducts of cyclic enones to C60H66,H8O and C67H10. It wasfound that the cis and trans isomers of both derivatives have Cl symmetry. For C66H8O, the cisisomer is more stable than trans isomer, and has smaller Polarity; For C67H10O, the cis isomer ismore stable, too, but its Polarity is larger. The electronic spectra were calculated based on theOptimized geometries, the redshift of the absorptions is discussed.