DFT investigation of the mechanism of CH2CO + O(3P) reaction

Hao Sun; Y. I.Zhen Tang; Zhan Liang Wang; Xiu Mei Pan; L. I. Ze-Sheng; Rong Shun Wang

doi:10.1002/qua.20725

DFT investigation of the mechanism of CH₂CO + O(³P) reaction

Hao Sun, Y. I.Zhen Tang, Zhan Liang Wang, Xiu Mei Pan, L. I. Ze-Sheng, Rong Shun Wang^*

^*Corresponding author for this work

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

12 Citations (Scopus)

Abstract

A detailed theoretical survey of the potential energy surface (PES) for the CH₂CO + O(³P) reaction is carried out at the QCISD(T)/6-311+G(3df,2p)//B3LYP/ 6-311+G(d,p) level. The geometries, vibrational frequencies, and energies of all stationary points involved in the reaction are calculated at the B3LYP/6-311+G(d,p) level. More accurate energy information is provided by single-point calculations at the QCISD(T)/6-311+G(3df,2p) level. Relationships of the reactants, transition states, intermediates, and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The results suggest that Pl(CH ₂+CO₂) is the most important product. This study presents highlights of the mechanism of the title reaction.

Original language	English
Pages (from-to)	527-532
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	105
Issue number	5
DOIs	https://doi.org/10.1002/qua.20725
Publication status	Published - 5 Dec 2005
Externally published	Yes

Keywords

ChCO; O(P)
Mechanism
Transition state

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10.1002/qua.20725

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title = "DFT investigation of the mechanism of CH2CO + O(3P) reaction",

abstract = "A detailed theoretical survey of the potential energy surface (PES) for the CH2CO + O(3P) reaction is carried out at the QCISD(T)/6-311+G(3df,2p)//B3LYP/ 6-311+G(d,p) level. The geometries, vibrational frequencies, and energies of all stationary points involved in the reaction are calculated at the B3LYP/6-311+G(d,p) level. More accurate energy information is provided by single-point calculations at the QCISD(T)/6-311+G(3df,2p) level. Relationships of the reactants, transition states, intermediates, and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The results suggest that Pl(CH 2+CO2) is the most important product. This study presents highlights of the mechanism of the title reaction.",

keywords = "ChCO; O(P), Mechanism, Transition state",

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T1 - DFT investigation of the mechanism of CH2CO + O(3P) reaction

AU - Sun, Hao

AU - Tang, Y. I.Zhen

AU - Wang, Zhan Liang

AU - Pan, Xiu Mei

AU - Ze-Sheng, L. I.

AU - Wang, Rong Shun

PY - 2005/12/5

Y1 - 2005/12/5

N2 - A detailed theoretical survey of the potential energy surface (PES) for the CH2CO + O(3P) reaction is carried out at the QCISD(T)/6-311+G(3df,2p)//B3LYP/ 6-311+G(d,p) level. The geometries, vibrational frequencies, and energies of all stationary points involved in the reaction are calculated at the B3LYP/6-311+G(d,p) level. More accurate energy information is provided by single-point calculations at the QCISD(T)/6-311+G(3df,2p) level. Relationships of the reactants, transition states, intermediates, and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The results suggest that Pl(CH 2+CO2) is the most important product. This study presents highlights of the mechanism of the title reaction.

AB - A detailed theoretical survey of the potential energy surface (PES) for the CH2CO + O(3P) reaction is carried out at the QCISD(T)/6-311+G(3df,2p)//B3LYP/ 6-311+G(d,p) level. The geometries, vibrational frequencies, and energies of all stationary points involved in the reaction are calculated at the B3LYP/6-311+G(d,p) level. More accurate energy information is provided by single-point calculations at the QCISD(T)/6-311+G(3df,2p) level. Relationships of the reactants, transition states, intermediates, and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The results suggest that Pl(CH 2+CO2) is the most important product. This study presents highlights of the mechanism of the title reaction.

KW - ChCO; O(P)

KW - Mechanism

KW - Transition state

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DO - 10.1002/qua.20725

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VL - 105

SP - 527

EP - 532

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 5

ER -

DFT investigation of the mechanism of CH₂CO + O(³P) reaction

Abstract

Keywords

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