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  (ERA 2012 Listed)    (ERA 2010 Rank A)   Check publisher's open access policy
Publication date 2007-02-27
Sub-type Article
Year available 2007
DOI 10.1016/j.cplett.2007.01.048
Volume number 436
Issue number 1-3
ISSN 0009-2614
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
Q-Index Status Confirmed Code

 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 13 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 13 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Access Statistics: 67 Abstract Views  -  Detailed Statistics
Created: Wed, 30 Apr 2008, 09:43:13 EST by Michelle Gregory on behalf of Aust Institute for Bioengineering & Nanotechnology