Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation
MetadataShow full item record
Type of Work7 pages
Citation of Original PublicationMargarida 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-2015-0029
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.
Subjectsprotonated cyclopropane and cyclopropanone derivatives
High Performance Computing Facility (HPCF)
A 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.