NDLI: A Theoretical Study of the OH Radical Addition to the Xylenes

Content Provider	Semantic Scholar
Author	Uc, Víctor Hugo García-Cruz, Isidoro Vivier-Bunge, Annik
Copyright Year	2000
Abstract	The initial reaction in the atmospheric oxidation of xylenes is the attack by OH radicals, which occurs mainly by addition of OH to the aromatic cycle. In this work, this reaction has been modeled for o-, m- and p- xylenes by means of ab-initio molecular orbital calculations, using unrestricted MP2 method. The xylene + OH reaction is studied in detail with the 6-31G* basis, by optimizing the geometry of the possible products and of the corresponding transition states. OH-xylene adducts formed by addition of the OH radical to the carbon atom attached to a methyl radical are found to be very stable, and the energy barriers for their formation are comparable to the ones for the addition at the other positions. As far as we know, except for o- xylene, these adducts have not been considered in previous experimental work. Results of B3LYP calculations at the MP2 optimized geometries are also reported. Trends with the two methods agree well.
Starting Page	241
Ending Page	259
Page Count	19
File Format	PDF HTM / HTML
DOI	10.1007/0-306-48145-6_14
Alternate Webpage(s)	http://sgpwe.izt.uam.mx/pages/cbi/annik/revistas/2000n.pdf
Alternate Webpage(s)	https://doi.org/10.1007/0-306-48145-6_14
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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