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American Chemical Society, The Journal of Physical Chemistry A, 45(120), p. 8941-8948, 2016

DOI: 10.1021/acs.jpca.6b09357

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Inhibition and Promotion of Pyrolysis by Hydrogen Sulfide (H2S) and Sulfanyl Radical (SH)

Journal article published in 2016 by Zhe Zeng, Mohammednoor Altarawneh, Ibukun Oluwoye, Peter Glarborg ORCID, Bogdan Z. Dlugogorski
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

This study resolves the interaction of sulfanyl radical (SH) with aliphatic (C 1 –C 4 ) hydrocarbons, using CBS-QB3 based calculations. We obtained the C–H dissociation enthalpies and located the weakest link in each hydrocarbon. Subsequent computations revealed that, H abstraction by SH from the weakest C–H sites in alkenes and alkynes, except for ethylene, appears noticeably exothermic. Furthermore, abstraction of H from propene, 1-butene, and iso -butene displays pronounced spontaneity (i.e., Δ r G °