31 research outputs found
Kinetics of 1,6-hydrogen migration in alkyl radical reaction class
Get PDFThe kinetics of the 1,6-intramolecular hydrogen migration in the alkyl
radical reaction class has been studied using the reaction class transition state theory
(RC-TST) combined with the linear energy relationship (LER) and the barrier height
grouping (BHG) approach. The RC-TST/LER, where only reaction energy is needed,
and RC-TST/BHG, where no other information is needed, are found to be promising
methods for predicting rate constants for any reaction in the 1,6-intramolecular H
migration in alkyl radicals reaction class. Direct comparison with available experimental
data indicates that the RC-TST/LER, where only reaction energy is needed, can
predict rate constants for any reaction in this reaction class with satisfactory accuracy
Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant
No full textNew Approach to Rare Pediatric Multicystic Mesenteric Lymphangioma; Would It Guide the Development of Targeted Therapy?
No full textEffect of astaxanthin and vitamin A on growth and survival during first feeding of Atlantic salmon, Salmo salar L.
No full textA classical molecular dynamics study of the anomalous ionic product in near-critical and supercritical water
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Electrostatic Matching versus Close-Packing Molecular Arrangement in Compressed Dimethyl Sulfoxide (DMSO) Polymorphs
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