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.
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页码：2520 / 2525
页数：6
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