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The potential energy surface for the [C 2 H 2 O] +˙ system: The ketene radical cation [CH 2 CO] +˙ and its isomers
Author(s) -
Bouma Willem J.,
Gill Peter M. W.,
Radom Leo
Publication year - 1984
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210191205
Subject(s) - ketene , chemistry , valence (chemistry) , ion , dissociation (chemistry) , ab initio , bond dissociation energy , ab initio quantum chemistry methods , potential energy surface , radical ion , molecular orbital , analytical chemistry (journal) , atomic physics , crystallography , molecule , physics , medicinal chemistry , organic chemistry , chromatography
Ab initio molecular orbital calculations with large, polarization basis sets and incorporating valence electron correlation have been employed to examine the [C 2 H 2 O] +˙ potential energy surface. Four [C 2 H 2 O] +˙ isomers have been identified as potentially stable, observable ions. These are the experimentally well‐known ketene radical cation, [CH 2 CO] +˙ ( a ), and the presently unknown ethynol radical cation, [CH 2 COH] +˙ ( b ), the oxirene radical cation( c ) and an ion resembling a complex of CO with [CH 2 ] +˙ ,( 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.
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