The vinyloxonium cation (CH2CHOH2+) |
| |
| Authors: | Ross H. Nobes Leo Radom |
| |
| Affiliation: | Research School of Chemistry, Australian National University, Canberra, A.C.T. 2600, Australia |
| |
| Abstract: | Ab initio Molecular orbital calculations with large basis sets and incorporating correlation are used to examine the structures and relative energies of the vinyloxonium (CH2CHOH2+) and 1-hydroxyethyl (CH3CHOH+) cations. The best structure of the vinyloxonium ion has the OH2 plane perpendicular to the CCO plane. The energy difference between the vinyloxonium and 1-hydroxyethyl cations is predicted to be 92 kJ mol?1, substantially greater than a recent experimental estimate of 41 ± 12 kJ mol?1 |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
