A crossed molecular beam and ab initio study on the formation of 5-and 6-methyl-1, 4-dihydronaphthalene (C 11 H 12) via the reaction of meta-tolyl (C 7 H 7) with 1, 3-butadiene (C 4 H 6)

Lloyd G Muzangwa, Tao Yang, Dorian SN Parker, Ralf I Kaiser, Alexander M Mebel, Adeel Jamal, Mikhail Ryazantsev, Keiji Morokuma

Результат исследований: Научные публикации в периодических изданияхстатья

6 Цитирования (Scopus)

Аннотация

The crossed molecular beam reactions of the meta-tolyl radical with 1,3-butadiene and D6-1,3-butadiene were conducted at collision energies of 48.5 kJ mol−1 and 51.7 kJ mol−1. The reaction dynamics propose a complex-forming reaction mechanism via addition of the meta-tolyl radical with its radical center either to the C1 or C2 carbon atom of the 1,3-butadiene reactant forming two distinct intermediates, which are connected via migration of the meta-tolyl group. Considering addition to C1 proceeds by formation of a van-der-Waals complex below the energy of the separated reactants, we propose that in cold molecular clouds holding temperatures as low as 10 K, the reaction of the meta-tolyl radical with 1,3-butadiene is de-facto barrier less. At elevated temperatures such as in combustion processes, the reaction can also proceed via addition to C2 by overcoming the entrance barrier to addition (11 kJ mol−1). Eventually, the resonantly stabilized free radical intermediate C11H13 undergoes isomerization to a cis fo
Язык оригиналаанглийский
Страницы (с-по)7699-7706
ЖурналPhysical Chemistry Chemical Physics
Том17
Номер выпуска12
DOI
СостояниеОпубликовано - 2015

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