title: A possible mechanism for furan formation in the tropospheric oxidation of dienes.
abstract: The isoprene + OH gas-phase reaction has been widely studied because of its relevance in tropospheric chemistry. However, an unsolved question remains concerning the mechanism for the formation of the observed 3-methylfuran. OH addition to dienes, such as isoprene and butadiene, is assumed to occur only at the external carbon atoms, thus restricting furan formation to a step after addition at C1 and C4. Moreover, cyclization of the carbon chain necessarily involves a cis conformation. In this work, several quantum chemistry methods have been used to model five different reaction paths for furan formation. A mechanism that is highly favored for intermediates that do not undergo collisional stabilization has been identified.
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana, Iztapalapa, 09340 México, DF México.
authors.forename: Misaela
authors.initials: M
authors.lastname: Francisco-Márquez
authors.forename: J Raúl
authors.initials: JR
authors.lastname: Alvarez-Idaboy
authors.forename: Annia
authors.initials: A
authors.lastname: Galano
authors.forename: Annik
authors.initials: A
authors.lastname: Vivier-Bunge
mesh_terms: D002070:Butadienes / Q000737:chemistry*; D002623:Chemistry Techniques, Analytical; D005663:Furans / Q000737:chemistry*; D045782:Hemiterpenes / Q000737:chemistry*; D017665:Hydroxyl Radical; D010084:Oxidation-Reduction; D010420:Pentanes / Q000737:chemistry*; D012984:Software
chemical_list: D002070:Butadienes; D005663:Furans; D045782:Hemiterpenes; D010420:Pentanes; C005059:isoprene; D017665:Hydroxyl Radical; C039281:furan