Journal article
A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures
- Abstract:
- Theoretical and experimental results are presented for the pyrolytic decomposition of the nerve agent sarin (GB) in the gas phase. High level quantum chemistry calculations are performed together with a semiclassical transition state theory for describing quantum mechanical tunneling. The experimental and theoretical results for the temperature dependence of the survival times show very good agreement, as does the calculated and measured activation energy for thermal decomposition. The combined results suggest that the thermal decomposition of GB, for temperature ranging from 350 °C to 500 °C, goes through a pericyclic reaction mechanism with a transition state consisting of a six-membered ring structure.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Preview, Version of record, pdf, 1.5MB, Terms of use)
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- Publisher copy:
- 10.1021/acs.jpca.7b04282
Authors
+ Defence Science and Technology Laboratory
More from this funder
- Funding agency for:
- Shan, X
- Clary, DC
- Grant:
- CT&S R-Cloud Tender R100010-4370
- CT&S R-Cloud Tender R100010-4370
+ Leverhulme Trust
More from this funder
- Funding agency for:
- Shan, X
- Clary, DC
- Grant:
- CT&S R-Cloud Tender R100010-4370
- CT&S R-Cloud Tender R100010-4370
- Publisher:
- American Chemical Society
- Journal:
- Journal of Physical Chemistry A More from this journal
- Volume:
- 121
- Issue:
- 33
- Pages:
- 6200–6210
- Publication date:
- 2017-07-13
- Acceptance date:
- 2017-07-13
- DOI:
- EISSN:
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1520-5215
- ISSN:
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1089-5639
- Pubs id:
-
pubs:709079
- UUID:
-
uuid:3af4d2af-c388-42db-ab21-d4b37ff881fb
- Local pid:
-
pubs:709079
- Source identifiers:
-
709079
- Deposit date:
-
2017-07-24
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2017
- Notes:
- Copyright © 2017 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
- Licence:
- CC Attribution (CC BY)
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