Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences : A computational study
Wanno, Banchob, Du, A.J., Ruangpornvisuti, Vithaya, & Smith, Sean C. (2007) Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences : A computational study. Chemical Physics Letters, 436(1-3), pp. 218-223.
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 B3LYP/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.
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|Item Type:||Journal Article|
|Keywords:||diazomethane, single-walled, carbon nanotubes|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright 2007 Elsevier BV|
|Deposited On:||08 Jul 2013 03:52|
|Last Modified:||29 Jul 2013 00:54|
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