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 | |
| State | Published - Mar 26 2009 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3. / Liu, Hong Xia; Liu, Jing Yao; Zhang, Gang; Sun, Chia Chung.
In: Chemical Physics Letters, Vol. 471, No. 4-6, 26.03.2009, p. 202-209.Research output: Contribution to journal › Article
TY - JOUR
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
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.
UR - http://www.scopus.com/inward/record.url?scp=62249115644&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=62249115644&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2009.02.036
DO - 10.1016/j.cplett.2009.02.036
M3 - Article
VL - 471
SP - 202
EP - 209
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -