Theoretical investigation of structures and energies of the protonated methane radical cation and ethane

Complete basis set and Gaussian ab initio computational studies were perfor med on the methyl radical and ethane with the target being to explore the p ossibility for their multiple protonation. Structures of these protonated c ompounds were all optimized at the MP2/6-31G(d,p) theory level. The potenti al energy surface was explored for each and every protonated system and str uctures and the energies for the global minima are reported. Enthalpies of protonation as well as for the hydrogen association reaction with ethane we re computed and the stability of various protonated isomers were discussed. (C) 2000 Elsevier Science B.V. All rights reserved.