摘要
分别用半经验的AM1,PM3及MNDO方法研究了富勒烯衍生物C70S的12种可能异构体的结构和稳定性.计算结果表明:S原子加成在4种6—6键上的稳定构型中,非赤道带6—6键加成的三个异构体为闭环结构,赤道带6—6键加成的一个异构体为开环结构;S原子加成在4种6—5键上均可产生开环和闭环两种稳定构型.加成在6—5双键的异构体其闭环构型更稳定,加成在6—5单键的异构体其开环构型更稳定.闭环异构体中S原子加成在碳球极处6—6键上的构型1,2最稳定,开环异构体中S原子加成在赤道带6—6键上的构型8最稳定.
The structures and stability of 12 possible isomers of the fullerene derivatives of C70S were studied by using semiempirical AM1, PM3 and MNDO methods. The calculation results indicate that there are three 6-6 closed and one 6-6 opened isomers which S atom is added to unequatioria 6-6 bonds respectively, meanwhile, each of four 6-5 adducts has both closed and opened structures in which one 6-5 closed and three 6-5 opened structures are more stable when the S atom is added to one 6-5 double bond and three 6-5 single bonds respectively. Among all the closed isomers, the structure of C70S in which the S atom is added to the 6-6 bonds at the pole of C70 is the most stable. The open structure while S atom is added to equatoria 6-6 bonds is more stable than other opened isomers.
出处
《分子科学学报》
CAS
CSCD
2003年第3期141-150,共10页
Journal of Molecular Science
基金
国家自然科学基金资助项目(29773022)
