Experimental and Theoretical Studies on the Dynamics of the O (3P) + Propene Reaction: Primary Products, Branching Ratios, and Role of Intersystem Crossing
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27200%2F15%3A86095679" target="_blank" >RIV/61989100:27200/15:86095679 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp512670y" target="_blank" >http://dx.doi.org/10.1021/jp512670y</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp512670y" target="_blank" >10.1021/jp512670y</a>
Alternative languages
Result language
angličtina
Original language name
Experimental and Theoretical Studies on the Dynamics of the O (3P) + Propene Reaction: Primary Products, Branching Ratios, and Role of Intersystem Crossing
Original language description
Despite extensive kinetics/theoretical studies, information on the detailed mechanism (primary products, branching ratios (BRs)) for many important combustion reactions of O(3P) with unsaturated hydrocarbons is still lacking. We report synergic experimental/theoretical studies on the mechanism of the O(3P) + C3H6 (propene) reaction by combining crossed-molecular-beam experiments with mass spectrometric detection at 9.3 kcal/mol collision energy (Ec) with high-level ab initio electronic structure calculations of underlying triplet/singlet potential energy surfaces (PESs) and statistical (RRKM/Master Equation) computations of BRs including intersystem crossing (ISC). The reactive interaction of O(3P) with propene is found to mainly break apart the three-carbon atom chain, producing the radical products methyl + vinoxy (32%), ethyl + formyl (9%), and molecular products ethylidene/ethylene + formaldehyde (44%). Two isomers, CH3CHCHO (7%) and CH3COCH2 (5%), are also observed from H atom eli
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
R - Projekt Ramcoveho programu EK
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
119
Issue of the periodical within the volume
26
Country of publishing house
US - UNITED STATES
Number of pages
21
Pages from-to
14632-14652
UT code for WoS article
000357623500020
EID of the result in the Scopus database
2-s2.0-84947565675