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Unrestricted Hartree-Fock spin density distributions in nitro aromatic radical anions

โœ Scribed by D. N. Nanda; J. Subramanian; P. T. Narasimhan


Publisher
Springer
Year
1971
Tongue
English
Weight
492 KB
Volume
22
Category
Article
ISSN
1432-2234

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Unrestricted Hartree-Fock calculations o
โœ N.K. Ray; P.T. Narasimhan ๐Ÿ“‚ Article ๐Ÿ“… 1968 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 192 KB

## Spin density distributions in ethyl, isopropyl and t-butyl radicals have been obtained by employing the unrestricted Hartree-Fock procedures and using hyperconjugative and hyperconjugative-inductive models for the methyl group. The results are in quite good agreement with experiment.

Unrestricted Hartree-Fock calculation of
โœ N.K. Ray ๐Ÿ“‚ Article ๐Ÿ“… 1968 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 229 KB

Proton hyperfine coupling constants for some planar and non-planar xanthyl radicals are calculated by the unrestricted Hnrtree-Fock method and compared with the e.'cper-imental data. Recentlv ESR data has become available rll for-a se&s of xanthyl -radicals (see fig. 1). 'L this paper we make a sys