An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH

被引：7

作者：

Khaled, Fethi ^{[1
]}

Giri, Binod Raj ^{[1
]}

Szori, Milan ^{[2
]}

Viskolcz, Bela ^{[3
]}

Farooq, Aamir ^{[1
]}

机构：

[1] KAUST, Div Phys Sci & Engn, Clean Combust Res Ctr, Thuwal 239556900, Saudi Arabia

[2] Univ Szeged, Dept Chem Informat, Fac Educ, H-6725 Szeged, Hungary

[3] Univ Miskolc, Fac Mat Sci & Engn, Inst Chem, Miskolc, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 641卷

关键词：

HYDROGEN-ATOM ABSTRACTION; HIGH-TEMPERATURE MEASUREMENTS; TRANSITION-STATE THEORY; SHOCK-TUBE; RATE CONSTANTS; ALKANES; ABSORPTION;

D O I：

10.1016/j.cplett.2015.10.057

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report experimental and theoretical results for the deuterated kinetic isotope effect (DKIE) of the reaction of OH with ethane (C2H6) and deuterated ethane (C2D6). The reactions were investigated behind reflected shock waves over 800-1350K by monitoring OH radicals near 306.69 nm using laser absorption. In addition, high level CCSD(T)/cc-pV(T,Q)Z//MP2/cc-pVTZ quantum chemical and statistical rate theory calculations were performed which agreed very well with the experimental findings. The results reported herein provide the first experimental evidence that DKIE asymptotes to a value of 1.4 at high temperatures. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：158 / 162

页数：5

共 50 条

[41] Theoretical study for the CH3C(O)(CH2)2OH + OH reaction
Ang-yang Yu
Structural Chemistry, 2014, 25 : 607 - 615
[42] Theoretical study for the CH3C(O)(CH2)2OH + OH reaction
Yu, Ang-yang
STRUCTURAL CHEMISTRY, 2014, 25 (02) : 607 - 615
[43] Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O → H2O + OH
Zhu, Yongfa
Lu, Yunpeng
Song, Hongwei
THEORETICAL CHEMISTRY ACCOUNTS, 2019, 138 (09)
[44] A shock tube and modeling study of NH3/C2H6 combustion: Effects of C/N cross-reactions
Liu, Jiacheng
Dai, Lingfeng
Zou, Chun
Peng, Chao
Xia, Wenxiang
Lin, Qianjin
COMBUSTION AND FLAME, 2024, 269
[45] The dynamics of the D2 + OH → HOD plus D reaction: A combined theoretical and experimental study
Liu, Shu
Xiao, Chunlei
Wang, Tao
Chen, Jun
Yang, Tiangang
Xu, Xin
Zhang, Dong H.
Yang, Xueming
FARADAY DISCUSSIONS, 2012, 157 : 101 - 111
[46] Theoretical studies for reaction kinetics of cy-C6H11CH2 radical with O2
Xing, Lili
Zhang, Feng
Zhang, Lidong
PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2017, 36 (01) : 179 - 186
[47] Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions
Smith, Mica C.
Liu, Guozhu
Buras, Zachary J.
Chu, Te-Chun
Yang, Jeehyun
Green, William H.
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 124 (14) : 2871 - 2884
[48] Investigation of product formation in the H + H2C = C = CH reaction: a comparison of experimental and theoretical kinetics
Trang, Hoang T. T.
Thuong, Nghiem T.
Pham, Tien V.
JOURNAL OF MOLECULAR MODELING, 2025, 31 (04)
[49] The direct measurement of the rate constant k(E) for the reaction C2H6+->C2H4+H2
Weitzel, KM
Mahnert, J
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 1996, 195 : 181 - 193
[50] Kinetic Isotope Effects for the H2 + C2H ⇆ C2H2 + H Reaction Based on the Ab Initio Calculations and a Global Potential Energy Surface
Ju, Liping
Wang, Dongsheng
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2010, 42 (05) : 289 - 298

← 1 2 3 4 5 →