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Comments on the indo calculation of hyperfine coupling in the σ phenyl radical

✍ Scribed by Rowland J. Hayward; Bryan R. Henry


Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
279 KB
Volume
20
Category
Article
ISSN
0009-2614

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✦ Synopsis


The relative magnitudes and signs of the hyperfine coupling constants in the phenyl radical, wlculatcd by INDO, are explained by a combination of deioca!izdtion of electron spin density into the sigma framework and 3 modification of the exchange polarization effects commonly obxrved for n-type radicals.


📜 SIMILAR VOLUMES


On the INDO calculations of N32− and N4−
✍ N.D. Chuvylkin; G.M. Zhidomirov; I.M. Umansky 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 314 KB

&-tensors as ~.vell as anisotropic and isotropic hype&x coupling constar~ts hnve been calculeled for the N:-and NT free radicals. The adequacy of the INDO method is discussed in relation with the results of a pretious ab iniiio calculation.