1,3-Dipolar addition reactions to fullerenes: the role of the local curvature of carbon surface

被引：34

作者：

Sabirov, D. Sh. ^{[1
,2
]}

Khursan, S. L. ^{[2
]}

Bulgakov, R. G. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Petrochem & Catalysis, Ufa 450075, Russia

[2] Bashkir State Univ, Ufa 450074, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2008年 / 57卷 / 12期

关键词：

fullerenes; fullereno-1,2,3-trioxolanes; fullerenopyrazolines; pyramidalization angle; local surface curvature; bond order; methods of density functional theory;

D O I：

10.1007/s11172-008-0362-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Structural peculiarities of fullerenes C-20, C-24, C-30, C-36, C-40, C-60, C-70, and C-76 and their adducts with 1,3-dipolarophiles (ozone and diazomethane) were investigated by the DFT method with the PBE functional. A correlation between the heats of 1,3-dipolar addition reactions and the carbon surface curvatures at reaction sites in the original fullerene molecules was found.

引用

页码：2520 / 2525

页数：6