NDLI: Mechanism of the gas-phase decomposition of trifluoro-, trichloro-, and tribromomethanols in the presence of hydrogen halides

Content Provider	Springer Nature Link
Author	Brudnik, Katarzyna Jodkowski, Jerzy T. Sarzyński, Dariusz wek, Andrzej
Copyright Year	2011
Abstract	Ab initio calculations at the G2 level were used in a theoretical analysis of the kinetics of the decomposition of trifluoro-, trichloro-, and tribromomethanols. The high-pressure limiting rate coefficients kdiss,∞ for the thermal dissociation of CF3OH, CCl3OH, and CBr3OH were calculated using the conventional transition state theory. The results of potential surface calculations show that in the presence of the hydrogen halides HX (X = F, Cl, and Br), considerably lower energy pathways are accessible for the decomposition of CF3OH, CCl3OH, and CBr3OH. The mechanism of the reactions appears to be complex and consists of three consecutive elementary processes with the formation of pre- and post-reaction adducts. The presence of hydrogen halides considerably decreases the energy barrier for the bimolecular decomposition of the alcohols CF3OH, CCl3OH, and CBr3OH. Results of this study indicate that hydrogen halides can considerably accelerate the homogeneous decomposition of perhalogenated methanols when they are present in the reaction area at sufficiently high concentrations. However, the atmospheric concentrations of hydrogen halides are too small for efficient removal of atmospheric CF3OH, CCl3OH, and CBr3OH.
Starting Page	2395
Ending Page	2409
Page Count	15
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	17
Issue Number	9
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-03-02
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Gas-phase kinetics Tribromometanol Trichloromethanol Trifluoromethanol Health Informatics Molecular Medicine Computer Applications in Chemistry Biomedicine general Life Sciences Computer Application in Life Sciences
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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