Dual-level direct dynamics calculations of kinetic isotope effects for the CH4+F→CH3+HF abstraction reaction

2005 ◽  
Vol 409 (1-3) ◽  
pp. 38-42 ◽  
Author(s):  
Orlando Roberto-Neto ◽  
Francisco B.C. Machado ◽  
Fernando R. Ornellas
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Direct Dynamics ◽  
Kinetic Isotope ◽  
Abstraction Reaction

Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

2002 ◽  
Vol 122 ◽  
pp. 223-242 ◽  
Author(s):  
Gary Tresadern ◽  
Sara Nunez ◽  
Paul F. Faulder ◽  
Hong Wang ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Reaction Rate ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Direct Dynamics ◽  
Kinetic Isotope

Arrhenius-Parameter und kinetischer Isotopeneffekt für die Reaktion von Wasserstoffatomen mit Silan

1974 ◽  
Vol 29 (3) ◽  
pp. 493-496 ◽  
Author(s):  
Peter Potzinger ◽  
Louis C. Glasgow ◽  
Bruno Reimann
Keyword(s):  
Kinetic Isotope Effect ◽  
Relative Rate ◽  
Isotope Effects ◽  
Preexponential Factor ◽  
Kinetic Isotope Effects ◽  
Hydrogen Atoms ◽  
Kinetic Isotope ◽  
Abstraction Reaction ◽  
Upper Limits ◽  
Relative Rate Constants

The Reaction of Hydrogen Atoms with Silane; Arrhenius Parameters and Kinetic Isotope Effect Relative rate constants were measured for the systems H + C2H4/SiD4 and D + C2D4/SiH4 over a wide temperature range. From the known arrheniusparameter for the reaction H + C2H4 the activation energy EA and the preexponential factor A of the abstraction reactionH + SiD4 → HD + SiD3may be calculated. Values of EA = 3.2 kcal/Mol and A = 4.92 • 1013 cm3 Mol-1 sec-1 were obtained. Upper limits for the kinetic isotope effects are given in the paper

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

Micelle-induced change of mechanism in the reaction of muonium with acetone

1996 ◽  
Vol 74 (11) ◽  
pp. 1945-1951 ◽  
Author(s):  
John M. Stadlbauer ◽  
Krishnan Venkateswaran ◽  
Hugh A. Gillis ◽  
Gerald B. Porter ◽  
David C. Walker
Keyword(s):  
Dielectric Constant ◽  
Free Radical ◽  
Key Words ◽  
Resonance Spectrum ◽  
Addition Reaction ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Level Crossing ◽  
Kinetic Isotope ◽  
Abstraction Reaction

Muonium atoms add to the O atom of the carbonyl group of acetone to give the muonated free radical (CH3)2Ċ-O-Mu when the reaction takes place in water or hydrocarbons, but not when the acetone is localized in micelles. Micelles have no effect on the formation of muonated cyclohexadienyl radicals when muonium reacts with benzene under similar conditions. The addition reaction with acetone appears to have been subsumed by a faster alternative reaction in the micellar environment. Evidence is presented for this interpretation rather than for an inhibition of the radical or for a shift in the muon level-crossing resonance spectrum with hydrogen (muonium) bonding, though major shifts are seen for the spectrum of this radical in pure solvents of widely different dielectric constant. It is suggested that muonium's "abstraction" reaction takes over in micelles because significant micelle-induced enhancement effects were previously observed in that type of reaction. The data are consistent with a rate constant for the abstraction reaction of muonium with acetone in micelles of >6 × 108 M−1 s−1. Key words: muonium, kinetic isotope effects, micelle enhancement, H/Mu-addition, H/Mu abstraction.

Rate coefficients and kinetic isotope effects of the abstraction reaction of H atoms from methylsilane

2016 ◽  
Vol 114 (22) ◽  
pp. 3396-3406
Author(s):  
Ichraf Oueslati ◽  
Mariem Hechmi ◽  
Emna Jebari ◽  
Karim Baccari ◽  
Boutheïna Kerkeni
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Rate Coefficients ◽  
Kinetic Isotope ◽  
Abstraction Reaction

scholarly journals Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction

2015 ◽  
Vol 120 (8) ◽  
pp. 1911-1918 ◽  
Author(s):  
Luis Simón-Carballido ◽  
Tiago Vinicius Alves ◽  
Agnieszka Dybala-Defratyka ◽  
Antonio Fernández-Ramos
Keyword(s):  
Isotope Effects ◽  
Hydrogen Abstraction ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction
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