Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

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dc.contributor.authorMiranda, Margarida S.
dc.contributor.authorDuarte, Darío J.R.
dc.contributor.authorSilva, Joaquim C.G. Esteves da
dc.contributor.authorLiebman, Joel F.
dc.date.accessioned2018-10-01T14:05:37Z
dc.date.available2018-10-01T14:05:37Z
dc.date.issued2015-02-19
dc.description.abstractA computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.en
dc.description.sponsorshipD.J.R. Duarte gratefully acknowledges the Secretaría de Ciencia y Tecnología de la Universidad Nacional del Nordeste (SECYTUNNE).en
dc.description.urihttp://www.nrcresearchpress.com/doi/10.1139/cjc-2015-0029#.W607r3tKiAZen
dc.format.extent7 pagesen
dc.genrejournal articleen
dc.identifierdoi:10.13016/M2F47GZ02
dc.identifier.citationMargarida S. Miranda, Darío J.R. Duarte, Joaquim C.G. Esteves da Silva, Joel F. Liebman, Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation » Canadian Journal of Chemistry, 2015, 93:708-714, https://doi.org/10.1139/cjc-2015-0029en
dc.identifier.urihttps://doi.org/10.1139/cjc-2015-0029
dc.identifier.urihttp://hdl.handle.net/11603/11423
dc.language.isoenen
dc.publisherCanadian Scienceen
dc.relation.isAvailableAtThe University of Maryland, Baltimore County (UMBC)
dc.relation.ispartofUMBC Chemistry & Biochemistry Department Collection
dc.relation.ispartofUMBC Faculty Collection
dc.rightsThis item is likely protected under Title 17 of the U.S. Copyright Law. Unless on a Creative Commons license, for uses protected by Copyright Law, contact the copyright holder or the author.
dc.subjectUMBC High Performance Computing Facility (HPCF)
dc.subjectprotonated cyclopropane and cyclopropanone derivativesen
dc.subjectenthalpyen
dc.subjectGibbs energyen
dc.subjectproton affinityen
dc.subjectgas-phase basicityen
dc.subjectQTAIM analysisen
dc.titleProtonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentationen
dc.typeTexten

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