Experimental and Theoretical Studies on the Dynamics of the O (3P) + Propene Reaction: Primary Products, Branching Ratios, and Role of Intersystem Crossing
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Experimental and Theoretical Studies on the Dynamics of the O (3P) + Propene Reaction: Primary Products, Branching Ratios, and Role of Intersystem Crossing
Popis výsledku v původním jazyce
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
Název v anglickém jazyce
Experimental and Theoretical Studies on the Dynamics of the O (3P) + Propene Reaction: Primary Products, Branching Ratios, and Role of Intersystem Crossing
Popis výsledku anglicky
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
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
—
Návaznosti
R - Projekt Ramcoveho programu EK
Ostatní
Rok uplatnění
2015
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
—
Svazek periodika
119
Číslo periodika v rámci svazku
26
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
21
Strana od-do
14632-14652
Kód UT WoS článku
000357623500020
EID výsledku v databázi Scopus
2-s2.0-84947565675