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

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dc.contributor.authorBanchob Wannoen_US
dc.contributor.authorA. J. Duen_US
dc.contributor.authorVithaya Ruangpornvisutien_US
dc.contributor.authorSean C. Smithen_US
dc.contributor.otherMahidol Universityen_US
dc.contributor.otherUniversity of Queenslanden_US
dc.date.accessioned2018-08-24T01:47:16Z
dc.date.available2018-08-24T01:47:16Z
dc.date.issued2007-02-27en_US
dc.description.abstractThe 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.en_US
dc.identifier.citationChemical Physics Letters. Vol.436, No.1-3 (2007), 218-223en_US
dc.identifier.doi10.1016/j.cplett.2007.01.048en_US
dc.identifier.issn00092614en_US
dc.identifier.other2-s2.0-33846840755en_US
dc.identifier.urihttps://repository.li.mahidol.ac.th/handle/20.500.14594/24368
dc.rightsMahidol Universityen_US
dc.rights.holderSCOPUSen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33846840755&origin=inwarden_US
dc.subjectChemistryen_US
dc.subjectPhysics and Astronomyen_US
dc.titleAddition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational studyen_US
dc.typeArticleen_US
dspace.entity.typePublication
mu.datasource.scopushttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33846840755&origin=inwarden_US

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