Ruthenium Tetraoxide Oxidations of Alkanes:  DFT Calculations of Barrier Heights and Kinetic Isotope Effects

2006 ◽  
Vol 71 (5) ◽  
pp. 1755-1760 ◽  
Author(s):  
Markus Drees ◽  
Thomas Strassner
Keyword(s):  
Dft Calculations ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Barrier Heights ◽  
Kinetic Isotope ◽  
Ruthenium Tetraoxide

A Benchmark Study of Kinetic Isotope Effects and Barrier Heights for the Finkelstein Reaction

2017 ◽  
Vol 121 (12) ◽  
pp. 2311-2321 ◽  
Author(s):  
Szymon Żaczek ◽  
Faina Gelman ◽  
Agnieszka Dybala-Defratyka
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Barrier Heights ◽  
Benchmark Study ◽  
Kinetic Isotope

scholarly journals [RuII(tpy)(bpy)Cl]+-Catalyzed reduction of carbon dioxide. Mechanistic insights by carbon-13 kinetic isotope effects

2018 ◽  
Vol 54 (61) ◽  
pp. 8518-8521 ◽  
Author(s):  
T. W. Schneider ◽  
M. T. Hren ◽  
M. Z. Ertem ◽  
A. M. Angeles-Boza
Keyword(s):  
Carbon Dioxide ◽  
Dft Calculations ◽  
Isotope Effect ◽  
Kinetic Isotope Effect ◽  
Ruthenium Complex ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Reduction Reaction ◽  
Kinetic Isotope

13C kinetic isotope effect determinations combined with DFT calculations provide insight on the CO2 reduction reaction catalyzed by a ruthenium complex.

Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement

2020 ◽  
Vol 124 (51) ◽  
pp. 10678-10686
Author(s):  
Yuqing Xu ◽  
Kin-Yiu Wong ◽  
Meishan Wang ◽  
Desheng Liu ◽  
Wenkai Zhao ◽  
...  
Keyword(s):  
Claisen Rearrangement ◽  
Isotope Effects ◽  
Heavy Atom ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Theoretical Simulations

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

Interpretation of Transient-State Kinetic Isotope Effects†

Biochemistry ◽  
1996 ◽  
Vol 35 (1) ◽  
pp. 83-88 ◽  
Author(s):  
Harvey F. Fisher ◽  
Swapan K. Saha
Keyword(s):  
Isotope Effects ◽  
Transient State ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
State Kinetic
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