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dc.contributor.authorLu, X
dc.contributor.author吕鑫
dc.contributor.authorTian, F
dc.contributor.authorWang, NQ
dc.contributor.authorZhang, QN
dc.contributor.author张乾二
dc.date.accessioned2012-05-05T01:36:26Z
dc.date.available2012-05-05T01:36:26Z
dc.date.issued2002
dc.identifier.citationOrg. Lett., 2002, 4 (24): 4313–4315zh_CN
dc.identifier.issn1523-7060
dc.identifier.urihttp://dx.doi.org/doi:10.1021/ol026956r
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/12249
dc.description.abstractgraphic The viability of the Diels-Alder (DA) cycloaddition of conjugated dienes onto the sidewalls of single-wall carbon nanotubes is assessed by means of a two-layered ONIOM(B3LYP/6-31G*:AM1) approach. Whereas the DA reaction of 1,3-butadiene on the sidewall of an armchair (5,5) nanotube is found to be unfavorable, the cycloaddition of quinodimethane is predicted to be viable due to the aromaticity stabilization at the corresponding transition states and products.zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleOrganic functionalization of the sidewalls of carbon nanotubes by Diels-Alder reactions: A theoretical predictionzh_CN
dc.typeArticlezh_CN


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