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dc.contributor.authorZeng, Kuo
dc.contributor.authorCao, Ze-Xing
dc.contributor.author曹泽星
dc.date.accessioned2011-10-06T13:18:47Z
dc.date.available2011-10-06T13:18:47Z
dc.date.issued2006-03
dc.identifier.citationCHINESE JOURNAL OF CHEMISTRY,2006,24(3):293-298zh_CN
dc.identifier.issn1001-604X
dc.identifier.urihttp://dx.doi.org/doi:10.1002/cjoc.200690056
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/10852
dc.description.abstractDensity functional theory and ab initio calculations have been used to determine structures and stabilities of the protonated aromatics species AH(+) and AH(2)(2+) (A=pyrrole, furan). Possible mechanisms and relative energetics for protonation of pyrrole and furan by H3O+ and AH(4)(+) in the gas phase have been explored. Calculations show that the C-alpha-protonated species was the most stable structure for AH(+), and the protonated AH(+) might accommodate the second proton to yield AH(2)(2+) if the free proton was available. The gas-phase H3O+ could protonate pyrrole and furan with significant exothermicity and almost without barrier. The proton transfer from AH(4)(+) to pyrrole and furan has a barrier ranging from 33.5 to 39.3 kJ/mol in the gas phase.zh_CN
dc.language.isoenzh_CN
dc.publisherWILEY-V C H VERLAG GMBHzh_CN
dc.subjectpyrrole and furanzh_CN
dc.subjectproton transferzh_CN
dc.subjectdensity functional theory calculationzh_CN
dc.titleProtonation of pyrrole and furan by H3O+ and NH4+ in the gas phase: A density functional theory studyzh_CN
dc.typeArticlezh_CN


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