Gas-phase reactions and rearrangements of alkyl esters with H3O+, NO+, and O2*+: a selected ion flow tube study |
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Authors: | Francis Gregory J Milligan Daniel B McEwan Murray J |
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Institution: | Syft Technologies Ltd., P.O. Box 28149, Christchurch, New Zealand. |
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Abstract: | Selected ion flow tube mass spectrometry (SIFT-MS) has been employed to study the ion-molecule reactions of 17 alkyl esters reacting with the common SIFT-MS reagent ions, H3O+, H3O+.nH2O (n = 1, 2, 3), NO+, and O2+. The majority of reactions were observed to proceed at or near collision rate, with the exception of H3O+.3H2O, which was found to be slow for 8 of 17 alkyl esters. Unexpected product ions in the form of the parent carboxylic acid cation were observed to arise from the H3O+ and NO+ reactions of some alkyl esters. The observed reactions have been probed by the ab initio CBS-4M and G2(MP2,SVP) methods. The postulated reaction pathway involves a 1,5 H atom migration from a beta-carbon onto the carbonyl oxygen. |
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