Bingel-Hirsch Reactions on Non-IPR Gd3N@C2n (2n=82 and 84)

被引：39
|
作者：
Alegret, Nuria [2 ]
Chaur, Manuel N. [1 ]
Santos, Eva [2 ]
Rodriguez-Fortea, Antonio [2 ]
Echegoyen, Luis [1 ]
Poblet, Josep M. [2 ]
机构：
[1] Clemson Univ, Dept Chem, Clemson, SC 29634 USA
[2] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43007, Spain
来源：
JOURNAL OF ORGANIC CHEMISTRY | 2010年 / 75卷 / 23期
基金：
美国国家科学基金会;
关键词：
MRI CONTRAST AGENTS; ENDOHEDRAL FULLERENES; NITRIDE CLUSTER; M3N-AT-C-2N M; METALLOFULLERENES; APPROXIMATION; ENERGY; RULE; SC;
D O I：
10.1021/jo101620b
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The Bingel-Hirsch reactions on non-isolated pentagon rule (non-IPR) Gd3N@C-2n (2n = 82, 84) are studied. Computational results show that the two metallofullerenes display similar reactivity according to their related topologies. Long C-C bonds with large pyramidalization angles lead to the most stable adducts, the [5,6] bonds in the adjacent pentagon pair being especially favored. The lesser regioselectivity observed for Gd3N@C-82 is probably due to the activation of some C-C bonds by means of the metal cluster.
引用
收藏
页码：8299 / 8302
页数：4
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