Theoretical Mechanism Study on the Reaction of FOO Radical with NO
The mechanism for the reaction of radical FOO with NO was investigated theoretically. The electronic structure information for the singlet potential energy surfaces (PES) was obtained at the MP2/6-311+G(2df) level of theory, and the single-point energies were refined by the CCSD(T)/6-311+G(2df) leve...
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2016/5387853 |
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| author | ShunLi Ou Yang NanNan Wu JingYao Liu XiangGang Han |
| author_facet | ShunLi Ou Yang NanNan Wu JingYao Liu XiangGang Han |
| author_sort | ShunLi Ou Yang |
| collection | DOAJ |
| description | The mechanism for the reaction of radical FOO with NO was investigated theoretically. The electronic structure information for the singlet potential energy surfaces (PES) was obtained at the MP2/6-311+G(2df) level of theory, and the single-point energies were refined by the CCSD(T)/6-311+G(2df) level. The rate constants as well as the pressure and temperature dependence of various product channels for the reaction are predicted. The calculated results show that starting from the energy-rich intermediate FOONOtp (IM1), at room temperature 298 K and at 1 Torr, FNO is the exclusive product which is consistent with the experimental results. The present results will be useful to gain a deep insight into the reaction mechanism of FOO + NO reaction. |
| format | Article |
| id | doaj-art-2bff7e2ff5a14c05859a350c98e4daee |
| institution | OA Journals |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-2bff7e2ff5a14c05859a350c98e4daee2025-08-20T02:04:37ZengWileyJournal of Chemistry2090-90632090-90712016-01-01201610.1155/2016/53878535387853Theoretical Mechanism Study on the Reaction of FOO Radical with NOShunLi Ou Yang0NanNan Wu1JingYao Liu2XiangGang Han3Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science & Technology, Baotou 014010, ChinaKey Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science & Technology, Baotou 014010, ChinaInstitute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, ChinaSchool of Mathematics, Physics and Biological Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, ChinaThe mechanism for the reaction of radical FOO with NO was investigated theoretically. The electronic structure information for the singlet potential energy surfaces (PES) was obtained at the MP2/6-311+G(2df) level of theory, and the single-point energies were refined by the CCSD(T)/6-311+G(2df) level. The rate constants as well as the pressure and temperature dependence of various product channels for the reaction are predicted. The calculated results show that starting from the energy-rich intermediate FOONOtp (IM1), at room temperature 298 K and at 1 Torr, FNO is the exclusive product which is consistent with the experimental results. The present results will be useful to gain a deep insight into the reaction mechanism of FOO + NO reaction.http://dx.doi.org/10.1155/2016/5387853 |
| spellingShingle | ShunLi Ou Yang NanNan Wu JingYao Liu XiangGang Han Theoretical Mechanism Study on the Reaction of FOO Radical with NO Journal of Chemistry |
| title | Theoretical Mechanism Study on the Reaction of FOO Radical with NO |
| title_full | Theoretical Mechanism Study on the Reaction of FOO Radical with NO |
| title_fullStr | Theoretical Mechanism Study on the Reaction of FOO Radical with NO |
| title_full_unstemmed | Theoretical Mechanism Study on the Reaction of FOO Radical with NO |
| title_short | Theoretical Mechanism Study on the Reaction of FOO Radical with NO |
| title_sort | theoretical mechanism study on the reaction of foo radical with no |
| url | http://dx.doi.org/10.1155/2016/5387853 |
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