Publication:
Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational study

2

Issued Date

2007-02-27

Resource Type

Article

ISSN

00092614

DOI

10.1016/j.cplett.2007.01.048

Other identifier(s)

2-s2.0-33846840755

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Chemical Physics Letters. Vol.436, No.1-3 (2007), 218-223

Suggested Citation

Banchob Wanno, A. J. Du, Vithaya Ruangpornvisuti, Sean C. Smith Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational study. Chemical Physics Letters. Vol.436, No.1-3 (2007), 218-223. doi:10.1016/j.cplett.2007.01.048 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/24368

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Title

Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational study

Author(s)

Banchob Wanno
 A. J. Du
 Vithaya Ruangpornvisuti
 Sean C. Smith

Other Contributor(s)

Mahidol University
 University of Queensland

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, CH2and 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. © 2007 Elsevier B.V. All rights reserved.

Keyword(s)

Chemistry
 Physics and Astronomy

Availability

URI

https://repository.li.mahidol.ac.th/handle/123456789/24368

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Scopus 2006-2010