Bingel-Hirsch Addition on Non-Isolated-Pentagon-Rule Gd3N@C2n, (2n=82 and 84) Metallofullerenes: Products under Kinetic Control

被引：18

作者：

Alegret, Nuria ^{[1
]}

Salvado, Patricia ^{[1
]}

Rodriguez-Fortea, Antonio ^{[1
]}

Poblet, Josep M. ^{[1
]}

机构：

[1] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, E-43007 Tarragona, Spain

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2013年 / 78卷 / 19期

关键词：

ENDOHEDRAL FULLERENES; APPROXIMATION; ENERGY; AGENT;

D O I：

10.1021/jo4014832

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Bingel-Hirsch reactions on, fullerenes take place under kinetic control. We here predict, by means of DFT methodology, the products of the Bingel-Hirsch addition on non-isofated-pentagon-rule (non-IPR) metallofullerenes Gd3N@C-2n (2n = 82, 84), as modeled by closed-shell Y3N@C-2n systems. Adducts on [6,6] B-type bonds placed near the pentalene unit are predicted for the two cages, as found for other non-IPR endohedral fullerenes such as Sc3N@C-68.

引用

页码：9986 / 9990

页数：5

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