Reaction dynamics of the 4-methylphenyl radical (C6H4CH3; p-tolyl) with isoprene (C5H8) – formation of dimethyldihydronaphthalenes

文献情報

出版日 2014-06-27

DOI 10.1039/C4CP01056F

インパクトファクター 3.676

著者

Beni B. Dangi, Tao Yang, Ralf I. Kaiser, Alexander M. Mebel

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要旨

We probed the reaction of the 4-methylphenyl radical with isoprene under single collision conditions at a collision energy of 58 kJ mol−1 by exploiting the crossed molecular beam technique. Supported by the electronic structure calculations, the reaction was found to initially lead to a van-der-Waals complex without any barrier which can then isomerize by addition of the 4-methylphenyl radical to any one of the four carbon atoms of the 1,3-butadiene moiety of isoprene. The initial addition products isomerize with formal addition products preferentially to C1 and C4 carbon atoms of the isoprene. These structures further isomerize via hydrogen migration and cyclization; the reaction is terminated by a hydrogen atom elimination from the 4-methylphenyl moiety via tight exit transition states leading to two dimethyl-dihydronaphthalene isomers as the dominating products. This study presents one of the very first bimolecular reactions of the 4-methylphenyl radical with unsaturated hydrocarbons and opens a path for the investigation of this reaction class in future experiments.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Reaction dynamics of the 4-methylphenyl radical (C6H4CH3; p-tolyl) with isoprene (C5H8) – formation of dimethyldihydronaphthalenes

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