OH + Isoprene: A Direct Dynamics Study

Bulletin of the Korean Chemical Society

Jihye Jeon¹  Kihyung Song¹  John Roger Barker² 

[1] Department of Chemistry Korea National University of Education Cheongju Chungbuk 28175 Republic of Korea;Department of Climate and Space Sciences and Engineering University of Michigan Ann Arbor MI 48109 USA

关键词: direct dynamics;    oxidation of isoprene;    reaction rate;   

DOI  :  10.1002/bkcs.11145

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The products and mechanisms active in the isoprene + OH reaction were investigated using the direct dynamics method. High energies were used in order to identify every possible reaction channel. The trajectories were classified as dissociative and nondissociative, depending on whether fragmentation occurred during the 4 ps time window of the simulations. The nondissociative trajectories were further classified as radical additions, rearrangements, and cyclizations. The most dominant category was the addition of OH to the carbons of isoprene to form adducts. Some adducts react further by isomerization and cyclization. The dissociative trajectories were classified as hydrogen abstractions, substitutions, and eliminations. Among these, the dominant category was direct hydrogen abstraction to produce H2O and a free radical. At higher energies, more reaction was observed. In simulations at 300K, the only reaction category observed was OH addition to the double bonds in isoprene to form adducts.

【 授权许可】

Unknown