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Unrestricted Hartree-Fock calculations of spin density distributions in some alkyl radicals using the hetero-atom model for the methyl group

โœ Scribed by N.K. Ray; P.T. Narasimhan

Book ID
107731238
Publisher
Elsevier Science
Year
1968
Tongue
English
Weight
337 KB
Volume
2
Category
Article
ISSN
0009-2614

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Unrestricted Hartree-Fock calculations o
Unrestricted Hartree-Fock calculations of spin density distributions in some alkyl radicals
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.