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Isotropic and anisotropic hyperfine coupling constants of 13C and 1H for the oxirane and oxallyl radical cations. Theoretical predictions with the ab initio configuration interaction method

✍ Scribed by Kenji Morihashi; Tatsuya Nakano; Osamu Kikuchi

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 380 KB
Volume: 197
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)86047-l

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✦ Synopsis

Ab initio single excited configuration interaction calculations of hyperfine coupling constants with Chipman's basis sets suggest that the oxirane radical cation has the ring-opened oxallyl structure, rather than a ring-closed structure.

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