Oxidation of 4a,4b‐Dihydrophenanthrenes. III. A Theoretical Study of the Large Kinetic Isotope Effect of Deuterium in the Initiation Step of the Thermal Reaction with Oxygen

1970 ◽  
Vol 52 (3) ◽  
pp. 1262-1269 ◽  
Author(s):  
A. Warshel ◽  
A. Bromberg
Keyword(s):  
Isotope Effect ◽  
Kinetic Isotope Effect ◽  
Theoretical Study ◽  
Thermal Reaction ◽  
Kinetic Isotope ◽  
Initiation Step

scholarly journals An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH

2015 ◽  
Vol 641 ◽  
pp. 158-162 ◽  
Author(s):  
Fethi Khaled ◽  
Binod Raj Giri ◽  
Milán Szőri ◽  
Béla Viskolcz ◽  
Aamir Farooq
Keyword(s):  
Isotope Effect ◽  
Kinetic Isotope Effect ◽  
Theoretical Study ◽  
Kinetic Isotope

scholarly journals Anomalously large kinetic isotope effect

2007 ◽  
Vol 5 (4) ◽  
pp. 1019-1063 ◽  
Author(s):  
David Krinkin
Keyword(s):  
Isotope Effect ◽  
Kinetic Isotope Effect ◽  
Theoretical Study ◽  
Chemical Elements ◽  
Isotope Effects ◽  
Isotope Separation ◽  
Negative Influence ◽  
Rate Theory ◽  
Kinetic Isotope ◽  
Primary Problem

AbstractActivated diffusion of water between macromolecules in swollen cellulose is accompanied by anomalously high kinetic isotope effects of oxygen. The separation factor of heavy-oxygen water (H218O /H216O) is thousands of permilles instead of tens of permilles according to modern Absolute Rate Theory. This anomalous separation under usual conditions is disguised by the opposing process of very fast equalization to equilibrium through water-filled cellulose pores. This process is quicker by approximately 3 orders of magnitude than diffusion through the cellulose body. As a consequence, this opposition-directed equalization virtually eliminates the results of isotope separation. To reveal this anomaly it is necessary to suppress equalization, which was the primary problem for both discovery of this anomaly and its investigation. The method of investigating the anomalous separation in cellulose was developed with suppression of this negative influence. Discussion of the theoretical nature of the anomalous kinetic isotope effect is presented. This theoretical study would probably permit the discovery and use for isotope separation of the anomalously high isotope effect for other chemical elements, in particular, for those heavier than oxygen.

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