摘要
用ＩＮＤＯ系列方法对由（Ｃ５９Ｎ）２和ＣＨ２Ｐｈ２合成的第一个Ｃ５９Ｎ衍生物Ｃ５９（ＣＨＰｈ２）Ｎ进行了理论研究，得到了Ｃ５９（ＣＨＰｈ２）Ｎ的稳定分子构型，表明Ｃ５９（ＣＨＰｈ２）Ｎ为Ｃｓ对称性，并在此基础上讨论了Ｃ５９（ＣＨＰｈ２）Ｎ的ＵＶ－Ｖｉｓ光谱、ＮＭＲ谱．
In this paper, we have made a theoretical research on the substituted azafullerene \{C59(CHPh2)N\} synthesized from (C59N)2 and CH2Ph2 using the INDO series methods. The stable molecular configuration of C59(CHPh2)N have been obtained, which shows that C59(CHPh2)N is Cs symmetry. On the basis of above geometry, the UVVis and NMR spectra of C59(CHPh2)N have been calculated and discussed. The results are in good agreement with experimental results. The nonlinear secondorder optical susceptibility of C59(CHPh2)N have been calculated too, and the result shows that this molecule has quite a big nonlinear secondorder optical susceptibility.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第4期593-597,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
教育部博士点专项基金
