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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Jung, Se-hee Kim, Jin-wook Kim, Jang-woon Jang, Su-chan Choi, Jong-ho |
| Description | Author Affiliation: Jung SH ( Department of Chemistry, Research Institute for Natural Sciences, Korea University , Anam-dong, Seoul 136-701, Republic of Korea.); Jang SC ( Department of Chemistry, Research Institute for Natural Sciences, Korea University , Anam-dong, Seoul 136-701, Republic of Korea.); Kim JW ( Department of Chemistry, Research Institute for Natural Sciences, Korea University , Anam-dong, Seoul 136-701, Republic of Korea.); Kim JW ( Department of Chemistry, Research Institute for Natural Sciences, Korea University , Anam-dong, Seoul 136-701, Republic of Korea.); Choi JH ( Department of Chemistry, Research Institute for Natural Sciences, Korea University , Anam-dong, Seoul 136-701, Republic of Korea.) |
| Abstract | Herein, we present an ab initio study of the prototypal radical-radical reactions of ground-state atomic oxygen [O((3)P)] with the vinyl (C2H3) radical using density functional theory and a complete basis set model. Two distinctive pathways on the lowest doublet potential energy surfaces (PESs) were predicted to be in competition: addition and abstraction. The barrierless addition of O((3)P) to the hydrocarbon radicals leads to energy-rich intermediate formation followed by subsequent isomerization and decomposition to yield various products: CH2CO (ketene) + H, CO + CH3, C2HOH (acetylenol) + H, (3,1)CCHOH + H, H2O + C2H, (3,1)CH2 + HCO, H2CO (formaldehyde) + CH, C2H2 (acetylene) + OH, and (3,1)CCH2 + OH. The competing but minor H-atom abstraction mechanisms produce C2H2 + OH and (1,3)CCH2 + OH. The optimized structures of the reactants, products, intermediates, and transition states and the reaction mechanisms were obtained on the lowest doublet PESs. The major pathway was predicted to be the formation of CH2CO + H through the low-barrier, single-step cleavages of the addition intermediates. The Levine-Bernstein prior method, statistical surprisal approach, and microcanonical Rice-Ramsperger-Kassel-Marcus theory were applied to deduce the energy distributions of H atoms and OH products and quantitative rate constants. On the basis of the statistical theory and the population analysis, the predicted energy distributions were compared to the kinetic energy release of H and the preferential population of the Π(A') component of OH products reported in recent gas-phase crossed-beam investigations (Park, M. J.; Jang, S. C.; Choi, J. H. J. Chem. Phys. 2012, 137, 204311), and their kinetic and dynamic characteristics were discussed. |
| ISSN | 10895639 |
| Issue Number | 49 |
| Journal | The Journal of Physical Chemistry A |
| Volume Number | 119 |
| e-ISSN | 15205215 |
| Language | English |
| Publisher | American Chemical Society (United States) |
| Publisher Date | 2015-12-10 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Physical chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Medicine Physical and Theoretical Chemistry |
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