Isotropic 13C Hyperfine Coupling Constants Distinguish Neutral from Anionic Ubiquinone-Derived Radicals

Isotropic and anisotropic hyperfine coup

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

✍ Kenji Morihashi; Tatsuya Nakano; Osamu Kikuchi 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 380 KB

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.