Theoretical studies on the reaction OH+CH3SiH2CH 3

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

doi:10.1016/j.theochem.2005.04.013

Theoretical studies on the reaction OH+CH₃SiH₂CH ₃

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

^*Corresponding author for this work

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

2 Citations (Scopus)

Abstract

Theoretical investigations are carried out on the multi-channel reaction CH₃SiH₂CH₃+OH by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the BH&H-LYP/6-311G(d, p) level, and energetic information is further refined at the G3(MP2) (single-point) level. The rate constants for the title reaction are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3000 K. H-abstraction is favored for the SiH₂ group, while the abstraction from the CH₃ group is a minor channel. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k=2.57×10^-9exp(-1156.59/T)cm³ molecule ^-1s^-1 over the temperature region 200-3000 K.

Original language	English
Pages (from-to)	25-29
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	728
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2005.04.013
Publication status	Published - 2 Sept 2005
Externally published	Yes

Keywords

Canonical variational transition state theory
Direct dynamics methods
Rate constants

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10.1016/j.theochem.2005.04.013

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Zhang, H., Wu, J. Y., Li, Z. S., Liu, J. Y., Sheng, L., & Sun, C. C. (2005). Theoretical studies on the reaction OH+CH₃SiH₂CH ₃. Journal of Molecular Structure: THEOCHEM, 728(1-3), 25-29. https://doi.org/10.1016/j.theochem.2005.04.013

@article{ca7cf69377204959ad7b6f9714f55130,

title = "Theoretical studies on the reaction OH+CH3SiH2CH 3",

abstract = "Theoretical investigations are carried out on the multi-channel reaction CH3SiH2CH3+OH by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the BH&H-LYP/6-311G(d, p) level, and energetic information is further refined at the G3(MP2) (single-point) level. The rate constants for the title reaction are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3000 K. H-abstraction is favored for the SiH2 group, while the abstraction from the CH3 group is a minor channel. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k=2.57×10-9exp(-1156.59/T)cm3 molecule -1s-1 over the temperature region 200-3000 K.",

keywords = "Canonical variational transition state theory, Direct dynamics methods, Rate constants",

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

year = "2005",

month = sep,

day = "2",

doi = "10.1016/j.theochem.2005.04.013",

language = "English",

volume = "728",

pages = "25--29",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

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TY - JOUR

T1 - Theoretical studies on the reaction OH+CH3SiH2CH 3

AU - Zhang, Hui

AU - Wu, Jia Yan

AU - Li, Ze Sheng

AU - Liu, Jing Yao

AU - Sheng, Li

AU - Sun, Chia Chung

PY - 2005/9/2

Y1 - 2005/9/2

N2 - Theoretical investigations are carried out on the multi-channel reaction CH3SiH2CH3+OH by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the BH&H-LYP/6-311G(d, p) level, and energetic information is further refined at the G3(MP2) (single-point) level. The rate constants for the title reaction are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3000 K. H-abstraction is favored for the SiH2 group, while the abstraction from the CH3 group is a minor channel. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k=2.57×10-9exp(-1156.59/T)cm3 molecule -1s-1 over the temperature region 200-3000 K.

AB - Theoretical investigations are carried out on the multi-channel reaction CH3SiH2CH3+OH by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the BH&H-LYP/6-311G(d, p) level, and energetic information is further refined at the G3(MP2) (single-point) level. The rate constants for the title reaction are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200-3000 K. H-abstraction is favored for the SiH2 group, while the abstraction from the CH3 group is a minor channel. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k=2.57×10-9exp(-1156.59/T)cm3 molecule -1s-1 over the temperature region 200-3000 K.

KW - Canonical variational transition state theory

KW - Direct dynamics methods

KW - Rate constants

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U2 - 10.1016/j.theochem.2005.04.013

DO - 10.1016/j.theochem.2005.04.013

M3 - Article

AN - SCOPUS:23944522357

SN - 0166-1280

VL - 728

SP - 25

EP - 29

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Theoretical studies on the reaction OH+CH₃SiH₂CH ₃

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Keywords

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