Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH3O with NO2

X. M. Pan; Z. Fu; Z. S. Li; C. C. Sun; H. Sun; Z. M. Su; R. S. Wang

doi:10.1016/j.cplett.2005.04.077

Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH₃O with NO₂

X. M. Pan^*, Z. Fu, Z. S. Li, C. C. Sun, H. Sun, Z. M. Su, R. S. Wang

^*此作品的通讯作者

科研成果: 期刊稿件 › 文章 › 同行评审

13 引用（Scopus）

摘要

The mechanism for reaction of CH₃O with NO₂ is investigated at DFT (B3LYP), MP2 and QCISD levels with 6-311++G(d,p) basis set. The geometries and vibrational frequencies of stationary points on potential energy surface are obtained. There are six possible reaction paths that involve 8 conformers, 13 transition structures and 4 possible products for the title reaction. The recombination channel for the product CH₃ONO ₂ is dominant. At the adopted levels of theory, the disproportionation channel, which is thought to be possible by simple intermolecular H-atom abstraction conjectured experimentally, has not been found.

源语言	英语
页（从-至）	98-104
页数	7
期刊	Chemical Physics Letters
卷	409
期	1-3
DOI	https://doi.org/10.1016/j.cplett.2005.04.077
出版状态	已出版 - 20 6月 2005
已对外发布	是

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10.1016/j.cplett.2005.04.077

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Pan, X. M., Fu, Z., Li, Z. S., Sun, C. C., Sun, H., Su, Z. M., & Wang, R. S. (2005). Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH₃O with NO₂. Chemical Physics Letters, 409(1-3), 98-104. https://doi.org/10.1016/j.cplett.2005.04.077

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abstract = "The mechanism for reaction of CH3O with NO2 is investigated at DFT (B3LYP), MP2 and QCISD levels with 6-311++G(d,p) basis set. The geometries and vibrational frequencies of stationary points on potential energy surface are obtained. There are six possible reaction paths that involve 8 conformers, 13 transition structures and 4 possible products for the title reaction. The recombination channel for the product CH3ONO 2 is dominant. At the adopted levels of theory, the disproportionation channel, which is thought to be possible by simple intermolecular H-atom abstraction conjectured experimentally, has not been found.",

author = "Pan, {X. M.} and Z. Fu and Li, {Z. S.} and Sun, {C. C.} and H. Sun and Su, {Z. M.} and Wang, {R. S.}",

year = "2005",

month = jun,

day = "20",

doi = "10.1016/j.cplett.2005.04.077",

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AU - Pan, X. M.

AU - Fu, Z.

AU - Li, Z. S.

AU - Sun, C. C.

AU - Sun, H.

AU - Su, Z. M.

AU - Wang, R. S.

PY - 2005/6/20

Y1 - 2005/6/20

N2 - The mechanism for reaction of CH3O with NO2 is investigated at DFT (B3LYP), MP2 and QCISD levels with 6-311++G(d,p) basis set. The geometries and vibrational frequencies of stationary points on potential energy surface are obtained. There are six possible reaction paths that involve 8 conformers, 13 transition structures and 4 possible products for the title reaction. The recombination channel for the product CH3ONO 2 is dominant. At the adopted levels of theory, the disproportionation channel, which is thought to be possible by simple intermolecular H-atom abstraction conjectured experimentally, has not been found.

AB - The mechanism for reaction of CH3O with NO2 is investigated at DFT (B3LYP), MP2 and QCISD levels with 6-311++G(d,p) basis set. The geometries and vibrational frequencies of stationary points on potential energy surface are obtained. There are six possible reaction paths that involve 8 conformers, 13 transition structures and 4 possible products for the title reaction. The recombination channel for the product CH3ONO 2 is dominant. At the adopted levels of theory, the disproportionation channel, which is thought to be possible by simple intermolecular H-atom abstraction conjectured experimentally, has not been found.

UR - http://www.scopus.com/inward/record.url?scp=19844374744&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.04.077

DO - 10.1016/j.cplett.2005.04.077

M3 - Article

AN - SCOPUS:19844374744

SN - 0009-2614

VL - 409

SP - 98

EP - 104

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH3O with NO2

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Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH₃O with NO₂