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Counter anion in Li + ‐encapsulated C 60 can further enhance the rate of D iels– A lder reaction: A DFT study
Author(s) -
Zhang Dawei,
Li Haisheng,
Wang Huixian,
Li Liben
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25283
Subject(s) - density functional theory , cyclopentadiene , fullerene , cycloaddition , chemistry , ion , transition state , computational chemistry , organic chemistry , catalysis
Density functional theory calculations were carried out to investigate the Diels–Alder cycloaddition between cyclopentadiene and C 60 after the encapsulation of Li + ion with transition states identified and confirmed by intrinsic reaction coordinate calculations. Our results showed that the Li + ‐encapsulation results in a lower energy barrier and the presence of counter anionPF 6 −can further reduce the energy barrier, making the trend in agreement with the experimental results. In addition, the influencing factors on the reactivity of Li + ‐encapsulated fullerenes such as counter anion and the position of Li + in C 60 were discussed. This study aims to provide a better understanding of Diels–Alder reaction with Endohedral Metallofullerenes to allow more efficient functionalization of fullerenes.