Miranda, Margarida S.Duarte, Darío J.R.Silva, Joaquim C.G. Esteves daLiebman, Joel F.2018-10-012018-10-012015-02-19Margarida 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-2015-0029https://doi.org/10.1139/cjc-2015-0029http://hdl.handle.net/11603/11423A 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.7 pagesen-USThis 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.protonated cyclopropane and cyclopropanone derivativesenthalpyGibbs energyproton affinitygas-phase basicityQTAIM analysisUMBC High Performance Computing Facility (HPCF)Text