Quantum instanton calculation of rate constants for the C2H6 + H → C2H5 + H2 reaction: anharmonicity and kinetic isotope effects

2011 ◽  
Vol 13 (43) ◽  
pp. 19362 ◽  
Author(s):  
Wenji Wang ◽  
Yi Zhao
Keyword(s):  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Quantum Instanton

A Theoretical Analysis of Rate Constants and Kinetic Isotope Effects Corresponding to Different Reactant Valleys in Lactate Dehydrogenase

2006 ◽  
Vol 128 (51) ◽  
pp. 16851-16863 ◽  
Author(s):  
Silvia Ferrer ◽  
Iñaki Tuñón ◽  
Sergio Martí ◽  
Vicente Moliner ◽  
Mireia Garcia-Viloca ◽  
...  
Keyword(s):  
Lactate Dehydrogenase ◽  
Theoretical Analysis ◽  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope

Rate constants and kinetic isotope effects for Cl+CH4→ClH+CH3: a comparison between LSC-IVR and statistical theories

2002 ◽  
Vol 360 (1-2) ◽  
pp. 59-64 ◽  
Author(s):  
Emilio Martı́nez-Núñez ◽  
Antonio Fernández-Ramos ◽  
Saulo A Vázquez ◽  
Miguel A Rı́os
Keyword(s):  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope

Dynamics calculations for the Cl+C2H6 abstraction reaction: Thermal rate constants and kinetic isotope effects

2003 ◽  
Vol 118 (14) ◽  
pp. 6280-6288 ◽  
Author(s):  
A. Fernández-Ramos ◽  
E. Martı́nez-Núñez ◽  
J. M. C. Marques ◽  
S. A. Vázquez
Keyword(s):  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Thermal Rate Constants ◽  
Abstraction Reaction

Kinetic hydrogen isotope effects in the ionization of some carbon acids

1970 ◽  
Vol 318 (1535) ◽  
pp. 421-440 ◽  
Keyword(s):  
Aqueous Solutions ◽  
Rate Constants ◽  
Hydrogen Isotope ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Pyridine Bases ◽  
Carbon Acids ◽  
Ethyl Nitroacetate ◽  
Basic Strength

Rate constants in aqueous solutions are reported for proton and deuteron abstraction by a variety of bases from tricarbomethoxymethane, the propan-2-one-1-sulphonate ion, 2-acetylcyclohexanone and ethyl nitroacetate. The rates of ionization were measured by using bromine or iodine as scavengers to remove the anions, and, for ethyl nitroacetate by direct observation of the rate of appearance of the anion. The kinetic isotope effects vary from k H / k D = 2.5 to k H / k D = 10.3, and confirm the regularities previously found (Bell & Crooks 1965; Bell & Goodall 1966). In particular, the results for the reaction of ethyl nitro-acetate with nine bases show clearly that with increasing basic strength the isotope effect passes through a well-marked maximum. Sterically hindered pyridine bases give rise to abnormally high isotope effects, probably attributable to increased tunnel corrections.

scholarly journals Quantum-instanton evaluation of the kinetic isotope effects

2005 ◽  
Vol 123 (5) ◽  
pp. 054108 ◽  
Author(s):  
Jiří Vaníček ◽  
William H. Miller ◽  
Jesús F. Castillo ◽  
F. Javier Aoiz
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Quantum Instanton
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