Photolysis of Hexafluoroacetone in the Presence of H2, D2, and HD. Kinetic Isotope Effects in the Reaction of CF3with Molecular Hydrogen

1968 ◽  
Vol 49 (11) ◽  
pp. 4825-4840 ◽  
Author(s):  
Charles L. Kibby ◽  
Ralph E. Weston
Keyword(s):  
Molecular Hydrogen ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope

Elimination of Molecular Hydrogen and Methane from Collision-Activated Alkoxide Negative Ions in the gas Phase. An ab initio and Isotope Effect Study

1985 ◽  
Vol 38 (8) ◽  
pp. 1197 ◽  
Author(s):  
RN Hayes ◽  
JC Sheldon ◽  
JH Bowie ◽  
DE Lewis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Hydrogen ◽  
Isotope Effects ◽  
Negative Ions ◽  
Kinetic Isotope Effects ◽  
Effect Study ◽  
Negative Ion ◽  
Kinetic Isotope

Ab initio calculations indicate that the collisional induced losses of molecular hydrogen from the ethoxide negative ion and methane from the t- butoxide negative ion to be stepwise processes in which the key intermediates are [H-… MeCHO ] and [Me-…Me2CO] respectively. Deuterium kinetic isotope effects observed for these and other alkoxide negative ions are in accord with the operation of a stepwise reaction.

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
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