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

Molecules

Martha Mojica¹  Francisco Méndez¹ 

[1] ¹Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana, Unidad Iztapalapa, A.P. 55-534, México, D.F., 09340, Mexico ²Departamento de Física Teórica, Atómica y Óptica, Facultad de Ciencias, Universidad de Valladolid, E-47011Valladolid, Spain

关键词: Diels-Alder cycloaddition;    fullerene fragments;    transition states;    triindenetriphenilene;    pentacyclopentacorannulene;   

DOI  :  10.3390/molecules18022243

来源: mdpi

【 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 C₆₀. The dienophile character of the fullerene fragments is dominant, and the reaction of butadiene with pentacyclopentacorannulene is favored.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.