Theoretical analysis of kinetic isotope effects. Deuterium isotope effects in the reaction of methyl with methane

1984 ◽  
Vol 88 (16) ◽  
pp. 3545-3549 ◽  
Author(s):  
Enric Canadell ◽  
Santiago Olivella
Keyword(s):  
Theoretical Analysis ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Deuterium Isotope Effects

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

SOME DEUTERIUM KINETIC ISOTOPE EFFECTS: IV. β-DEUTERIUM EFFECTS IN WATER SOLVOLYSIS OF ETHYL, ISOPROPYL, AND tert-BUTYL COMPOUNDS

1960 ◽  
Vol 38 (11) ◽  
pp. 2171-2177 ◽  
Author(s):  
K. T. Leffek ◽  
J. A. Llewellyn ◽  
R. E. Robertson
Keyword(s):  
Isotope Effect ◽  
Kinetic Isotope Effect ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Alkyl Halides ◽  
Tert Butyl ◽  
Kinetic Isotope ◽  
Deuterium Isotope Effects ◽  
Intramolecular Forces

The secondary β-deuterium isotope effects have been measured in the water solvolytic reaction of alkyl halides and sulphonates for primary, secondary, and tertiary species. In every case the kinetic isotope effect was greater than unity (kH/kD > 1). This isotope effect may be associated with varying degrees of hyperconjugation or altered non-bonding intramolecular forces. The experiments make it difficult to decide which effect is most important.

Secondary Kinetic Isotope Effects in Bimolecular Nucleophilic Substitutions. V. The Role of the Solvent in the Reaction Between Methyl Iodide and Pyridine

1972 ◽  
Vol 50 (7) ◽  
pp. 982-985 ◽  
Author(s):  
K. T. Leffek ◽  
A. F. Matheson
Keyword(s):  
Transition State ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
State Structure ◽  
Transition State Structure ◽  
Initial State ◽  
Nucleophilic Substitutions ◽  
Kinetic Isotope ◽  
Deuterium Isotope Effects

Secondary kinetic deuterium isotope effects are presented for the reaction of methyl-d3 iodide and pyridine in four different solvents. Calculations on mass and moment of inertia change with deuteration in the initial state and an assumed tetrahedral transition state, together with internal rotational effects, are used to rationalize the inverse isotope effects. It is concluded from the variation of the isotopic rate ratio, that the transition state structure varies with solvent.

Theoretical analysis of kinetic isotope effects. The secondary deuterium effects in the addition of methyl radical to ethylene

1983 ◽  
Vol 87 (3) ◽  
pp. 424-429 ◽  
Author(s):  
Enric Canadell ◽  
Josep M. Poblet ◽  
Santiago Olivella
Keyword(s):  
Theoretical Analysis ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Methyl Radical ◽  
Kinetic Isotope

scholarly journals Dihydrogen to Dihydride Isomerization Mechanism in [(C5Me5)FeH2(Ph2PCH2CH2PPh2)]+through the Experimental and Theoretical Analysis of Kinetic Isotope Effects

2006 ◽  
Vol 45 (25) ◽  
pp. 10248-10262 ◽  
Author(s):  
Miguel Baya ◽  
Olivier Maresca ◽  
Rinaldo Poli ◽  
Yannick Coppel ◽  
Feliu Maseras ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Isomerization Mechanism

Theoretical Analysis of Secondary Kinetic Isotope Effects in C-N Rotation of Amides

1995 ◽  
Vol 117 (11) ◽  
pp. 2992-2997 ◽  
Author(s):  
Leif P. Olson ◽  
Yi Li ◽  
K. N. Houk ◽  
A. Jerry Kresge ◽  
Lawrence J. Schaad
Keyword(s):  
Theoretical Analysis ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope
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