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

页码：8299 / 8302

页数：4

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