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_US
dc.description.sponsorshipD.J.R. Duarte gratefully acknowledges the Secretaría de Ciencia y Tecnología de la Universidad Nacional del Nordeste (SECYTUNNE).en_US
dc.description.urihttp://www.nrcresearchpress.com/doi/10.1139/cjc-2015-0029#.W607r3tKiAZen_US
dc.format.extent7 pagesen_US
dc.genrejournal articleen_US
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_US
dc.identifier.urihttps://doi.org/10.1139/cjc-2015-0029
dc.identifier.urihttp://hdl.handle.net/11603/11423
dc.language.isoen_USen_US
dc.publisherCanadian Scienceen_US
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.subjectprotonated cyclopropane and cyclopropanone derivativesen_US
dc.subjectenthalpyen_US
dc.subjectGibbs energyen_US
dc.subjectproton affinityen_US
dc.subjectgas-phase basicityen_US
dc.subjectQTAIM analysisen_US
dc.subjectUMBC High Performance Computing Facility (HPCF)
dc.titleProtonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentationen_US
dc.typeTexten_US

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