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Ab initio calculation of equilibrium geometry and hyperfine coupling constants of the cyclopentane cation

✍ Scribed by M.B. Huang; S. Lunell; A. Lund

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 439 KB
Volume: 99
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87524-1

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✦ Synopsis

The equilibrium geometry and hyperfime coupling constants of the cyclopentane cation have been calculated by the UHF method, within the ab initio MO LCAO SCF approximation. A non-planar carbon framework of Cs symmetry was found with one carbon atom out of the &me of the others. The geometry and the calcuiated isotropic constants sive support to the ESR identification of the ion.

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