Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions

1986 ◽  
Vol 108 (12) ◽  
pp. 3515-3516 ◽  
Author(s):  
Bruce C. Garrett ◽  
Donald G. Truhlar ◽  
Joel M. Bowman ◽  
Albert F. Wagner ◽  
Daniel. Robie ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Rate Constants ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Hydrogen Atom Transfer ◽  
Experimental Confirmation ◽  
Transfer Reactions ◽  
Atom Transfer ◽  
Kinetic Isotope

Hydrogen Atom Transfer Rates from Tp-Containing Metal Hydrides to Trityl Radicals

2020 ◽  
Author(s):  
Hunter B. Vibbert ◽  
Hagen Neugebauer ◽  
Jack R Norton ◽  
Andreas Hansen ◽  
Markus Bursch ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Rate Constants ◽  
Transfer Rate ◽  
Metal Hydrides ◽  
Hydrogen Atom Transfer ◽  
Transfer Reactions ◽  
Atom Transfer ◽  
Transfer Rates ◽  
Borate Complexes ◽  
And Tungsten

The H• transfer rate constants for a series of group 6 molybdenum and tungsten pyrazolyl borate complexes are described. The rate constants for these complexes were found to span a range over 1 magnitude. Analysis of the H• transfer rate constants suggests that a combination of steric, electronic, and enthalpic factors are important in these reactions. Further analysis of the components suggests that the generated 17 e– radicals of these complexes are less electrophilic than the more commonly used CpCr(CO)3H complexes. General implications for H• transfer reactions are discussed.

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