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https://hdl.handle.net/2440/4628
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Type: | Journal article |
Title: | Formation of neutral C₇H₂ isomers from four isomeric C₇H₂ radical anion precursors in the gas phase |
Other Titles: | Formation of neutral C(7)H(2) isomers from four isomeric C(7)H(2) radical anion precursors in the gas phase |
Author: | Dua, S. Blanksby, S. Bowie, J. |
Citation: | The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, 2000; 104(1):77-85 |
Publisher: | Amer Chemical Soc |
Issue Date: | 2000 |
ISSN: | 1089-5639 1520-5215 |
Statement of Responsibility: | Suresh Dua, Stephen J. Blanksby, and John H. Bowie |
Abstract: | Consideration of theoretical calculations [B3LYP/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≡C)2C=C=C]-̇ [from the reaction between (HC≡C)3COCH3 and HO- ], (ii) [HC=C=C=C=C=C=CH]-̇ [from the reaction between HC≡C-C≡C- CD(OH)-C≡CH and HO-], (iii) [C=C=C=C=C=C=CH2]-̇ [from the reaction between DC≡C-C≡C- C≡C-CH2OCH2CH3 and HO-], and (iv) [C≡C-CH2-C≡C-C≡C]-̇ [from the bis desilylation reaction of (CH3)3Si-C≡C-CH2-C≡C-C≡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. |
Provenance: | Web Release Date: December 16, 1999 |
Rights: | Copyright © 1999 American Chemical Society |
DOI: | 10.1021/jp992619x |
Published version: | http://dx.doi.org/10.1021/jp992619x |
Appears in Collections: | Aurora harvest 6 Chemistry publications |
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