On the formation of phenyldiacetylene (C6H5CCCCH) and D5-phenyldiacetylene (C6D5CCCCH) studied under single collision conditions

文献信息

发布日期 2012-01-27

DOI 10.1039/C2CP22695B

影响因子 3.676

作者

D. S. N. Parker, F. Zhang, Y. S. Kim, R. I. Kaiser, A. Landera, A. M. Mebel

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摘要

The crossed molecular beam reactions of the phenyl and D5-phenyl radical with diacetylene (C4H2) was studied under single collision conditions at a collision energy of 46 kJ mol−1. The chemical dynamics were found to be indirect and initiated by an addition of the phenyl/D5-phenyl radical with its radical center to the C1-carbon atom of the diacetylene reactant. This process involved an entrance barrier of 4 kJ mol−1 and lead to a long lived, bound doublet radical intermediate. The latter emitted a hydrogen atom directly or after a few isomerization steps via tight exit transition states placed 20–21 kJ mol−1 above the separated phenyldiacetylene (C6H5CCCCH) plus atomic hydrogen products. The overall reaction was determined to be exoergic by about 49 ± 26 kJ mol−1 and 44 ± 10 kJ mol−1 as determined experimentally and computationally, thus representing a feasible pathway to the formation of the phenyldiacetylene molecule in combustion flames of hydrocarbon fuel.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 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.