Formation of neutral C7H2 isomers from pour isomeric C7H2 radical anion precursors in the gas phase

Dua, S., Blanksby, Stephen J., & Bowie, J. H. (2000) Formation of neutral C7H2 isomers from pour isomeric C7H2 radical anion precursors in the gas phase. Journal of Physical Chemistry A, 104(1), pp. 77-85.

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Consideration of theoretical calculations [E3LYP/aug-cc-pVDZ//B3LYP/6-31G(d)] of the structures of ten C7H2 neutral isomers and the nine corresponding C7H2 radical anions have led us to synthesize four stable C7H2 radical anions in the ion source of our ZAB 2HF mass spectrometer, and to convert these to C7H2 neutrals. The four radical anion isomers prepared were (i) [(HC equivalent to C)(2)C=C=C](-.) [from the reaction between (HC equivalent to C)(3)COCH3 and HO- ], (ii) [HC=C=C=C=C=C=CH](-.) [from the reaction between HC equivalent to C-C equivalent to C-CD(OH)-C equivalent to CH and HO-], (iii) [C=C=C=C=C=C=CH2](-.) [from the reaction between DC equivalent to C-C equivalent to C-C equivalent to C-CH2OCH2CH3 and HO-], and (iv) [C equivalent to C-CH2-C equivalent to C-C equivalent to C](-.) [from the bis desilylation reaction of (CH3)(3)Si-C equivalent to C-CH2-C equivalent to C-C equivalent to C-Si (CH3)(3)With SF6-.]. The four anions were further characterized by their collisional activation (negative ion) and charge reversal (CR, positive ion) mass spectra. The anions were converted into their corresponding neutrals by charge stripping, and the correspondence between the charge reversal (CR) and neutralization reionization (-NR+) mass spectra of each anion is taken as evidence that within the time frame of the -NR+ experiment (some 10(-6) s), each neutral is stable and undergoes no major rearrangement or interconversion to a more stable isomer. Theory and experiment are in accord for these systems.

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ID Code: 71655
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: correlated molecular calculations, reionization mass-spectrometry, gaussian-basis sets, negative-ions, m-benzyne, generation, reactivity, thermochemistry, identification, hydrogen
DOI: 10.1021/jp992619x
ISSN: 1520-5215 (online) 1089-5639 (print)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright © 2000 American Chemical Society
Deposited On: 21 May 2014 00:09
Last Modified: 05 Jan 2016 04:12

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