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http://hdl.handle.net/11320/1095
Tytuł: | Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory |
Autorzy: | Ratkiewicz, Artur Huynh, Lam Kim Pham, Quoc B. Truong, Thanh Nguyen |
Słowa kluczowe: | H abstraction Thermal rate constants Ethyl Combustion Reaction class transition state theory |
Data wydania: | 2013 |
Data dodania: | 16-cze-2014 |
Wydawca: | Springer |
Źródło: | Theoretical Chemistry Accounts, 2013, Vol. 132 Nr 3, pp 1-17 |
Abstrakt: | This paper presents an application of the reaction class transition state theory (RC-TST) to predict thermal rate constants for hydrogen abstraction reactions at alkane by the C2H5 radical on-the-fly. The linear energy relationship (LER), developed for acyclic alkanes, was also proven to hold for cyclic alkanes. We have derived all RCTST parameters from rate constants of 19 representative reactions, coupling with LER and the barrier height grouping (BHG) approach. Both the RC-TST/LER, where only reaction energy is needed, and the RC-TST/BHG, where no other information is needed, can predict rate constants for any reaction in this reaction class with satisfactory accuracy for combustion modeling. Our analysis indicates that less than 50% systematic errors on the average exist in the predicted rate constants using either the RC-TST/LER or RC-TST/BHG method, while in comparison with explicit rate calculations, the differences are within a factor of 2 on the average. The results also show that the RC-TST method is not sensitive to the choice of density functional theory used. |
URI: | http://hdl.handle.net/11320/1095 |
DOI: | 10.1007/s00214-013-1344-x |
ISSN: | 1432-881X |
Typ Dokumentu: | Article |
Występuje w kolekcji(ach): | Artykuły naukowe (WChem) |
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TCA - Kinetics of the hydrogen abstraction C2H5+alkane=C2H6+alkyl reaction class an application of the reaction class transition state theory.pdf | 1,05 MB | Adobe PDF | Otwórz |
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