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Towards the truly nonempirical computation of hyperfine interactions: A contribution to the debate on the t-butyl radical

✍ Scribed by Richard E. Overill

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
505 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

Carefully calibrated large-scale nonempirical CI computations have been performed for the isotropic hyperfiie splittings of the t-butyl radical. The results have been used to interpret the effects of out-of-plane vibration of the radical center, with and without coupling to methyl rotations, on the observed splitting at the radical center. In particular, the value computed under rotation-inversion is 39 G, in good agreement with the ESR result of 45 G.

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