期刊
CHEMICAL PHYSICS LETTERS
卷 477, 期 1-3, 页码 176-178出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.06.076
关键词
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The reaction of carbon nanotube with 4-chlorobenzene diazonium was studied by the ONIOM (B3LYP:UAM1) method. The results indicate that the reaction of carbon nanotube and 4-chlorobenzene diazonium occurs via a two-stepwise mechanism, a chemical adsorption step and a covalent bond forming step, and the latter is the rate-determining step. The studies of substituent effect on benzene diazonium suggest that the stronger electron-releasing ability of the substituting group on phenyl is, the higher energy barrier of this reaction is. (C) 2009 Elsevier B. V. All rights reserved.
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