Growth of Fullerene Fragments Using the Diels-Alder Cycloaddition Reaction: First Step towards a C60 Synthesis by Dimerization

被引：5

作者：

Mojica, Martha ^{[1
]}

Mendez, Francisco ^{[1
]}

Alonso, Julio A. ^{[2
]}

机构：

[1] Univ Autonoma Metropolitana, Dept Quim, Div Ciencias Basicas & Ingn, Mexico City 09340, DF, Mexico

[2] Univ Valladolid, Fac Ciencias, Dept Fis Teor Atom & Opt, E-47011 Valladolid, Spain

来源：

MOLECULES | 2013年 / 18卷 / 02期

关键词：

Diels-Alder cycloaddition; fullerene fragments; transition states; triindenetriphenilene; pentacyclopentacorannulene; MOLECULAR-ORBITAL THEORY; GEODESIC POLYARENES; CHEMICAL-SYNTHESIS; AB-INITIO; CYCLOPENTADIENE; STEREOCHEMISTRY; PERFORMANCE; BUTADIENE; PATH;

D O I：

10.3390/molecules18022243

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Density Functional Theory has been used to model the Diels-Alder reactions of the fullerene fragments triindenetriphenilene and pentacyclopentacorannulene with ethylene and 1,3-butadiene. The purpose is to prove the feasibility of using Diels-Alder cycloaddition reactions to grow fullerene fragments step by step, and to dimerize fullerene fragments, as a way to obtain C-60. The dienophile character of the fullerene fragments is dominant, and the reaction of butadiene with pentacyclopentacorannulene is favored.

引用

页码：2243 / 2254

页数：12

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