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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

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.

Original language	English
Pages (from-to)	98-104
Number of pages	7
Journal	Chemical Physics Letters
Volume	409
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.04.077
Publication status	Published - 20 Jun 2005
Externally published	Yes

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10.1016/j.cplett.2005.04.077

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title = "Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH3O with NO2",

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",

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T1 - Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH3O with NO2

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.

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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

Abstract

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