ISSN:
0030-493X
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio molecular orbital calculations with large, polarization basis sets and incorporating valence electron correlation have been employed to examine the [C2H2O]+· potential energy surface. Four [C2H2O]+· isomers have been identified as potentially stable, observable ions. These are the experimentally well-known ketene radical cation, [CH2=C=O]+· (a), and the presently unknown ethynol radical cation, [CH2≡C—OH]+· (b), the oxirene radical cation (c) and an ion resembling a complex of CO with [CH2]+·, (d). The calculated energies of b, c and d relative to a are 189, 257 and 259 kJ mol-1, respectively. Dissociation of ions a and d is found to occur without reverse activation energy.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/oms.1210191205
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