Structures and relative energies of gas-phase [C2H7N]+˙ radical cations

✍ Scribed by Brian F. Yates; Leo Radom

• Publisher: John Wiley and Sons
• Year: 1987
• Tongue: English
• Weight: 501 KB
• Volume: 22
• Category: Article
• ISSN: 1076-5174
• DOI: 10.1002/oms.1210220709

✦ Synopsis

Ah initio molecular orbital calculations with split-valence plus polarization basis sets and incorporating electron correlation and zero-point energy corrections have been used to examine possible equilibrium structures on the [C2H7N]+' surface. In addition to the radical cations of ethylamine and dimethylamine, three other isomers+were found wych have comparable energy, but which have no stable neutral counterparts. These are CH2CH2NH3, CH3CHNH3 and CH3NH2CH2, with calculated energies relative to the ethylamine radical cation of -33, -28 and 4 kJ mol-I, respectively. Substantial barriers for rearrangement among the various isomers and signillcan! binding energies +with respect to possible fragmentation products are found. The predictions for CH2CH2NH3 and CH3CHNH3 are consistent with their recent observation in the gas phase. The remaining isomer, CH3NH2CH2, is also predicted to be experimentally observable.