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- W2950290322 endingPage "1009" @default.
- W2950290322 startingPage "987" @default.
- W2950290322 abstract "Five different anionic [C3, H4, O]·− isomers, i.e. the radical anions of acrolein, acetyl carbene, formyl methyl carbene, methoxy vinylidene, and oxyallyl are generated in an ion beam mass spectrometer and subjected to neutralization-reionization (NR) mass spectrometric experiments including neutral and ion decomposition difference (NIDD) mass spectrometry; the latter allows for the examination of the neutrals′ unimolecular reactivity. Further, the anionic, the singlet and triplet neutral, and the cationic [C3, H4, O]·−/0/·+ potential-energy surfaces are calculated at the B3LYP-6-311++G(d, p) level of theory. For some species, notably the singlet state of oxyallyl, the theoretical treatment is complemented by G2, CASSCF, and MR-CI calculations. Theory and experiment are in good agreement in that at the neutral stage (i) acrolein does not react within the μsec timescale, (ii) acetyl and formyl methyl carbenes isomerize to methyl ketene, (iii) methoxy vinylidene rearranges to methoxy acetylene, (iv) singlet 1A1 oxyallyl undergoes ring closure to cyclopropanone, and (v) triplet 3B2 oxyallyl may have a lifetime sufficient to survive a NR experiment." @default.
- W2950290322 created "2019-06-27" @default.
- W2950290322 creator A5000358550 @default.
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- W2950290322 creator A5037661894 @default.
- W2950290322 creator A5059088310 @default.
- W2950290322 creator A5089799048 @default.
- W2950290322 date "1998-06-01" @default.
- W2950290322 modified "2023-10-16" @default.
- W2950290322 title "A Combined Neutralization-Reionization Mass Spectrometric and Theoretical Study of Oxyallyl and Other Elusive [C3, H4, O] Neutrals" @default.
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