Open AccessA Combined Theoretical and Experimental Study of Sarin (GB) Decomposition at High Temperatures
Author(s) -
Shan Xiao,
Jack C. Vincent,
Sue Kirkpatrick,
Maurice D. Walker,
Mark R. Sambrook,
David C. Clary
Publication year - 2017
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/acs.jpca.7b04282
Subject(s) - pericyclic reaction , thermal decomposition , decomposition , transition state theory , sarin , chemistry , pyrolytic carbon , quantum tunnelling , activation energy , quantum , semiclassical physics , thermodynamics , computational chemistry , atomic physics , pyrolysis , physics , quantum mechanics , organic chemistry , kinetics , reaction rate constant , acetylcholinesterase , enzyme
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 to 500 °C, goes through a pericyclic reaction mechanism with a transition state consisting of a six-membered ring structure.
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