Predicting and Understanding the Reactivity of Aza[60]fullerenes

被引：17
|
作者：
Garcia-Rodeja, Yago [1 ]
Sola, Miquel [2 ,3 ]
Fernandez, Israel [1 ]
机构：
[1] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Organ 1, E-28040 Madrid, Spain
[2] Univ Girona, Inst Quim Computac & Catalisi, Campus Montilivi, Girona 17003, Spain
[3] Univ Girona, Dept Quim, Campus Montilivi, Girona 17003, Spain
来源：
JOURNAL OF ORGANIC CHEMISTRY | 2017年 / 82卷 / 01期
关键词：
ACTIVATION STRAIN MODEL; POLYCYCLIC AROMATIC-HYDROCARBONS; ENERGY DECOMPOSITION ANALYSIS; MOLECULAR-ORBITAL THEORY; DIELS-ALDER REACTIONS; REGIOSELECTIVITY; AZAFULLERENE; C-60; CYCLOADDITION; C59N;
D O I：
10.1021/acs.joc.6b02424
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The Diels-Alder reactivity of C59NH azafullerene has been explored computationally. The regioselectivity of the process and the factors controlling the reduced reactivity of this system with respect to the parent C-60 fullerene have been analyzed in detail by using the activation strain model of reactivity and the energy decomposition analysis method. It is found that the presence of the nitrogen atom and the CH fragment in the fullerene reduces the interaction between the deformed reactants along the entire reaction coordinate.
引用
收藏
页码：754 / 758
页数：5
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