Addition of Diazomethane to Armchair Single-walled Carbon Nanotubes and Reaction Sequences: A Computational Study

Wanno, B., Du, A., Ruangpornvisuti, V. and Smith, S. (2007) Addition of Diazomethane to Armchair Single-walled Carbon Nanotubes and Reaction Sequences: A Computational Study. Chemical Physics Letters, 436 1-3: 218-223.


Author Wanno, B.
Du, A.
Ruangpornvisuti, V.
Smith, S.
Title Addition of Diazomethane to Armchair Single-walled Carbon Nanotubes and Reaction Sequences: A Computational Study
Journal name Chemical Physics Letters   Check publisher's open access policy
ISSN 0009-2614
Publication date 2007-02-27
Year available 2007
Sub-type Article (original research)
DOI 10.1016/j.cplett.2007.01.048
Volume 436
Issue 1-3
Start page 218
End page 223
Total pages 6
Place of publication Amsterdam
Publisher Elsevier Science Bv
Collection year 2008
Language eng
Subject 250199 Physical Chemistry not elsewhere classified
780103 Chemical sciences
C1
Abstract The sidewall additions of diazomethane to (n, n), n = 3-10 armchair single-walled carbon nanotubes (SWCNTs) on two different orientations of C-C bonds have been studied using the ONIOM(B3LYP/6-31G(d):PM3) approach. The binding energies of SWCNTs complexes with CH2N2, CH2 and their transition-,state structures were computed at the B3LY-P/6-31G(d) level. The effects of diameters of armchair SWCNTs on their binding energies were studied. Relative reactivities of all the SWCNTs and their complexes based on their frontier orbital energies gaps are reported. (c) 2007 Elsevier B.V. All rights reserved.
Q-Index Code C1
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Created: Wed, 30 Apr 2008, 09:43:13 EST by Michelle Gregory on behalf of Aust Institute for Bioengineering & Nanotechnology