Dual-level direct dynamics studies for the reactions of CH3OCH3 and CF3OCH3 with the OH radical

Jia Yan Wu; Jing Yao Liu; Ze Sheng Li; Chia Chung Sun

doi:10.1063/1.1575197

Dual-level direct dynamics studies for the reactions of CH₃OCH₃ and CF₃OCH₃ with the OH radical

Jia Yan Wu, Jing Yao Liu, Ze Sheng Li^*, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

30 Citations (Scopus)

Abstract

The reactions of CH₃OCH₃ and CF₃OCH₃ with the OH radical were investigated using the dual-level direct dynamics approach. The minimum energy path calculation was also carried out and energetic information was further refined by the G3 theory. The results imply that CH₃OCH₃ + OH reaction may proceed much easier than the CF₃OCH₃ + OH radical and fluorine substitution decreases the reactivity of the C-H bond.

Original language	English
Pages (from-to)	10986-10995
Number of pages	10
Journal	Journal of Chemical Physics
Volume	118
Issue number	24
DOIs	https://doi.org/10.1063/1.1575197
Publication status	Published - 22 Jun 2003
Externally published	Yes

Access to Document

10.1063/1.1575197

Cite this

Wu, J. Y., Liu, J. Y., Li, Z. S., & Sun, C. C. (2003). Dual-level direct dynamics studies for the reactions of CH₃OCH₃ and CF₃OCH₃ with the OH radical. Journal of Chemical Physics, 118(24), 10986-10995. https://doi.org/10.1063/1.1575197

@article{f4c0c15cd46c46c4a9351cd42e184e5b,

title = "Dual-level direct dynamics studies for the reactions of CH3OCH3 and CF3OCH3 with the OH radical",

abstract = "The reactions of CH3OCH3 and CF3OCH3 with the OH radical were investigated using the dual-level direct dynamics approach. The minimum energy path calculation was also carried out and energetic information was further refined by the G3 theory. The results imply that CH3OCH3 + OH reaction may proceed much easier than the CF3OCH3 + OH radical and fluorine substitution decreases the reactivity of the C-H bond.",

author = "Wu, {Jia Yan} and Liu, {Jing Yao} and Li, {Ze Sheng} and Sun, {Chia Chung}",

year = "2003",

month = jun,

day = "22",

doi = "10.1063/1.1575197",

language = "English",

volume = "118",

pages = "10986--10995",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "24",

}

TY - JOUR

T1 - Dual-level direct dynamics studies for the reactions of CH3OCH3 and CF3OCH3 with the OH radical

AU - Wu, Jia Yan

AU - Liu, Jing Yao

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2003/6/22

Y1 - 2003/6/22

N2 - The reactions of CH3OCH3 and CF3OCH3 with the OH radical were investigated using the dual-level direct dynamics approach. The minimum energy path calculation was also carried out and energetic information was further refined by the G3 theory. The results imply that CH3OCH3 + OH reaction may proceed much easier than the CF3OCH3 + OH radical and fluorine substitution decreases the reactivity of the C-H bond.

AB - The reactions of CH3OCH3 and CF3OCH3 with the OH radical were investigated using the dual-level direct dynamics approach. The minimum energy path calculation was also carried out and energetic information was further refined by the G3 theory. The results imply that CH3OCH3 + OH reaction may proceed much easier than the CF3OCH3 + OH radical and fluorine substitution decreases the reactivity of the C-H bond.

UR - http://www.scopus.com/inward/record.url?scp=0038455832&partnerID=8YFLogxK

U2 - 10.1063/1.1575197

DO - 10.1063/1.1575197

M3 - Article

AN - SCOPUS:0038455832

SN - 0021-9606

VL - 118

SP - 10986

EP - 10995

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

ER -

Dual-level direct dynamics studies for the reactions of CH₃OCH₃ and CF₃OCH₃ with the OH radical

Abstract

Access to Document

Other files and links

Fingerprint

Cite this