Ab Initio Study of the Reactions of OH Radical with 2 , 5-Dimethylfuran

Content Provider	Semantic Scholar
Author	Ferraz-Santos, T. Bauerfeldt, Glauco Favilla
Copyright Year	2015
Abstract	In this work, the potential energy surface for the 2,5-dimethylfuran + OH reaction is detailed described at the Density Functional Theory level and rate coefficients are calculated on the basis of the variational transition state theory. Both OH addition and H abstraction channels are considered. For the addition paths, our results indicate that the formation of a pre-reaction complex is determinant only for temperatures below 550 K. In agreement with the literature, rate coefficients indicates that OH addition paths are important under low temperature conditions, while H abstraction channels are only achieved at typical combustion temperatures.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://www.ecm2015.hu/papers/P1-11.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article