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Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals
2015 (engelsk)Inngår i: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 16, s. 181-190Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

One route to break down halomethanes is through reactions with radical species. The capability of the artificial force-induced reaction algorithm to efficiently explore a large number of radical reaction pathways has been illustrated for reactions between haloalkanes (CX3Y; X=H, F; Y=Cl, Br) and ground-state ((2)sigma(+)) cyano radicals (CN). For CH3Cl+CN, 71 stationary points in eight different pathways have been located and, in agreement with experiment, the highest rate constant (10(8) s(-1)M(-1) at 298 K) is obtained for hydrogen abstraction. For CH3Br, the rate constants for hydrogen and halogen abstraction are similar (10(9) s(-1)M(-1)), whereas replacing hydrogen with fluorine eliminates the hydrogen-abstraction route and decreases the rate constants for halogen abstraction by 2-3 orders of magnitude. The detailed mapping of stationary points allows accurate calculations of product distributions, and the encouraging rate constants should motivate future studies with other radicals.

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2015. Vol. 16, s. 181-190
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URN: urn:nbn:se:kth:diva-215148ISI: 000347239200018OAI: oai:DiVA.org:kth-215148DiVA, id: diva2:1146647
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QC 20171004

Tilgjengelig fra: 2017-10-03 Laget: 2017-10-03 Sist oppdatert: 2017-10-04bibliografisk kontrollert

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