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 45 条

[21] APPLICATION OF SYSTEMATIC SEQUENCES OF WAVE-FUNCTIONS TO THE WATER DIMER [J].

FELLER, D .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (08) :6104-6114

[22]

Frisch M. J., 2009, Gaussian 09 Rev. D.01

[23]

Hehre W. J., 1986, Ab Initio Molecular Orbital Theory

[24] Basis-set convergence of correlated calculations on water [J].

Helgaker, T ;

Klopper, W ;

Koch, H ;

Noga, J .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (23) :9639-9646

[25]

Herzberg G., 1989, MOL SPECTRA MOL STRU, V2nd edn

[26] High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene [J].

Izsak, Robert ;

Szori, Milan ;

Knowles, Peter J. ;

Viskolcz, Bela .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (09) :2313-2321

[27]

Johnson III Russell D., 2013, NIST Standard Reference Database Number 101

[28]

Koffend JB, 1996, INT J CHEM KINET, V28, P79

[29] Shock tube studies using a novel multipass absorption cell:: Rate constant results for OH+H2 and OH+C2H6 [J].

Krasnoperov, LN ;

Michael, JV .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (26) :5643-5648

[30]

Lifshitz A., 1981, SHOCK WAVES CHEM

← 1 2 3 4 5 →