Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3

Hong Xia Liu; Jing Yao Liu; Gang Zhang; Chia Chung Sun

doi:10.1016/j.cplett.2009.02.036

Theoretical studies on the reaction mechanism of O(¹D) with CH₃OCF₃

Hong Xia Liu, Jing Yao Liu, Gang Zhang, Chia Chung Sun

Materials Science and Engineering

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

1 Scopus citations

Abstract

A detailed quantum chemical study was performed at the BMC-CCSD//B3LYP/6-311G(d,p) level to explore the mechanism of the O(¹D) + CH₃OCF₃ reaction. Three feasible initial association intermediates (a, b, and c) and six energetically allowed paths are located. Our calculations show that the primary products are P₂ and P₃, while P₁, P₄, and P₆ are less competitive. Due to the low-lying intermediates and transition states involved in the dominant paths, the reaction is expected to occur rapidly, which is consistent with the experimental measurement. The present theoretical studies may provide useful information on the issues of the reaction mechanism and product distributions.

Original language	English (US)
Pages (from-to)	202-209
Number of pages	8
Journal	Chemical Physics Letters
Volume	471
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2009.02.036
State	Published - Mar 26 2009

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2009.02.036

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title = "Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3",

abstract = "A detailed quantum chemical study was performed at the BMC-CCSD//B3LYP/6-311G(d,p) level to explore the mechanism of the O(1D) + CH3OCF3 reaction. Three feasible initial association intermediates (a, b, and c) and six energetically allowed paths are located. Our calculations show that the primary products are P2 and P3, while P1, P4, and P6 are less competitive. Due to the low-lying intermediates and transition states involved in the dominant paths, the reaction is expected to occur rapidly, which is consistent with the experimental measurement. The present theoretical studies may provide useful information on the issues of the reaction mechanism and product distributions.",

author = "Liu, {Hong Xia} and Liu, {Jing Yao} and Gang Zhang and Sun, {Chia Chung}",

note = "Funding Information: This work was supported by the National Natural Science Foundation of China (20303007, 20333050, 20073014), the Program for New Century Excellent Talents in University (NCET). The authors are grateful to the referee for his valuable comments on improving the manuscript.",

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doi = "10.1016/j.cplett.2009.02.036",

language = "English (US)",

volume = "471",

pages = "202--209",

journal = "Chemical Physics Letters",

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T1 - Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3

AU - Liu, Hong Xia

AU - Liu, Jing Yao

AU - Zhang, Gang

AU - Sun, Chia Chung

N1 - Funding Information: This work was supported by the National Natural Science Foundation of China (20303007, 20333050, 20073014), the Program for New Century Excellent Talents in University (NCET). The authors are grateful to the referee for his valuable comments on improving the manuscript.

PY - 2009/3/26

Y1 - 2009/3/26

N2 - A detailed quantum chemical study was performed at the BMC-CCSD//B3LYP/6-311G(d,p) level to explore the mechanism of the O(1D) + CH3OCF3 reaction. Three feasible initial association intermediates (a, b, and c) and six energetically allowed paths are located. Our calculations show that the primary products are P2 and P3, while P1, P4, and P6 are less competitive. Due to the low-lying intermediates and transition states involved in the dominant paths, the reaction is expected to occur rapidly, which is consistent with the experimental measurement. The present theoretical studies may provide useful information on the issues of the reaction mechanism and product distributions.

AB - A detailed quantum chemical study was performed at the BMC-CCSD//B3LYP/6-311G(d,p) level to explore the mechanism of the O(1D) + CH3OCF3 reaction. Three feasible initial association intermediates (a, b, and c) and six energetically allowed paths are located. Our calculations show that the primary products are P2 and P3, while P1, P4, and P6 are less competitive. Due to the low-lying intermediates and transition states involved in the dominant paths, the reaction is expected to occur rapidly, which is consistent with the experimental measurement. The present theoretical studies may provide useful information on the issues of the reaction mechanism and product distributions.

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EP - 209

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

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Theoretical studies on the reaction mechanism of O(¹D) with CH₃OCF₃

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