Theoretical Mechanism Study on the Reaction of FOO Radical with NO

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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Main Authors: ShunLi Ou Yang, NanNan Wu, JingYao Liu, XiangGang Han
Format: Article
Language:English
Published: Hindawi Limited 2016-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2016/5387853
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spelling doaj-2bff7e2ff5a14c05859a350c98e4daee2020-11-24T23:28:51ZengHindawi LimitedJournal 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
collection DOAJ
language English
format Article
sources DOAJ
author ShunLi Ou Yang
NanNan Wu
JingYao Liu
XiangGang Han
spellingShingle ShunLi Ou Yang
NanNan Wu
JingYao Liu
XiangGang Han
Theoretical Mechanism Study on the Reaction of FOO Radical with NO
Journal of Chemistry
author_facet ShunLi Ou Yang
NanNan Wu
JingYao Liu
XiangGang Han
author_sort ShunLi Ou Yang
title 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_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_sort theoretical mechanism study on the reaction of foo radical with no
publisher Hindawi Limited
series Journal of Chemistry
issn 2090-9063
2090-9071
publishDate 2016-01-01
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.
url http://dx.doi.org/10.1155/2016/5387853
work_keys_str_mv AT shunliouyang theoreticalmechanismstudyonthereactionoffooradicalwithno
AT nannanwu theoreticalmechanismstudyonthereactionoffooradicalwithno
AT jingyaoliu theoreticalmechanismstudyonthereactionoffooradicalwithno
AT xiangganghan theoreticalmechanismstudyonthereactionoffooradicalwithno
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