Reliable Theoretical Procedures for the Calculation of Electronic-Strucure Information in Hydrogen Abstraction Reactions
Date
2004
Authors
Coote, Michelle
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American Chemical Society
Abstract
Geometries, barriers, and enthalpies have been calculated at a variety of levels of theory for a test set of seven H-atom abstraction reactions: CH 2X· + CH3Y -CH3X + CH 2Y· for (X,Y) = (H,H), (F,H), (Li,H), (Li,F), (CN,H), (OH,H), and (OH,CN). The obje
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Keywords
Keywords: Approximation theory; Atomization; Electronic structure; Enthalpy; Free radical polymerization; Molecular weight; Atomization energies; Electron affinities; Hydrogen abstraction reactions; Polymeric radicals; Hydrogen
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Journal of Physical Chemistry A
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Journal article
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2037-12-31
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