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https://hdl.handle.net/2440/61124
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Type: | Journal article |
Title: | How does energized NCCCCCN lose carbon in the gas phase? A joint experimental and theoretical study |
Author: | Wang, T. Dua, S. Bowie, J. |
Citation: | The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, 2010; 114(2):949-955 |
Publisher: | Amer Chemical Soc |
Issue Date: | 2010 |
ISSN: | 1089-5639 1520-5215 |
Statement of Responsibility: | Tianfang Wang, Suresh Dua and John H. Bowie |
Abstract: | Neutral NCCCCCN may be prepared in a collision cell of a VG ZAB 2HF mass spectrometer by charge stripping of (NCCCCCN)(*-), formed in the ion source by the process NCCCCH(OEt)(CN) + HO(-) --> H(2)O + NCCCC(-)(OEt)(CN) --> (NCCCCCN)(*-) + EtO(*). A comparison of the neutralization/reionization ((-)NR(+)) and charge reversal ((-)CR(+)) spectra of (NCCCCCN)(*-) indicate that some neutrals NCCCCCN are energized and rearrange to an isomer which decomposes by loss of carbon. An ab initio study at the CCSD(T)/cc-pVTZ//B3LYP/6-311+G(3df) level of theory indicates that (i) triplet NCCCCCN is the ground state with a T/S energy gap of -14.9 kcal mol(-1); (ii) the structures of triplet and singlet NCCCCCN need to be described by molecular obital theory, and a simple valence bond approach cannot be used for this system; and (iii) there are several possible routes by which an energized neutral may lose carbon, but the major route involves the triplet nitrile to isonitrile rearrangement NCCCCCN --> CNCCCCN --> NCCCCN + C. |
Rights: | Copyright © 2009 American Chemical Society |
DOI: | 10.1021/jp909911b |
Grant ID: | ARC |
Published version: | http://dx.doi.org/10.1021/jp909911b |
Appears in Collections: | Aurora harvest 5 Chemistry publications |
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