✦ LIBER ✦

A comparative study of the radical anions of 4,4′-bipyridyl and its perfluoro derivative by ESR, ENDOR, triple resonance and INDO calculations

✍ Scribed by Denis W. Clark; Jeffrey C. Evans; Caroline R. Morris; Christopher C. Rowlands

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 303 KB
Volume: 118
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)85265-9

No coin nor oath required. For personal study only.

✦ Synopsis

Multiple resonance spcclra were oblained from lhe radical anion or perfluoro4.4'-bipyridyl in lelrahqdrofuran witi polassium as counlerion Fluorine absorptions were observed in lhe ENDOR speclrum with hyperfine wupling ~nslanl~ of 0.596 and 0.105 mT_ A general TRIPLE experiment showed lhem lo be opposile in sign in conlrasl Lo lhe 'H hypcrline coupling conslants 01 [he unsubstituled radical aruon. INDO calculaGons were used to explain lhls change rn sign or rhc hyperline coupling and 10 aid in lhe ass.ignmenL

📜 SIMILAR VOLUMES

Calculation of the 4,5-dihydro-1,3,2-dit

Calculation of the 4,5-dihydro-1,3,2-dithiazolyl radical g tensor components by the coupled-perturbed Kohn–Sham hybrid density functional and configuration interaction methods: a comparative study

✍ Saba M. Mattar; Jeremy Durelle 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB

The g tensor components of the 4,5-dihydro-1,3,2-dithiazolyl (H2DTA•) radical, which is a basic building block for molecular magnets and spintronic devices, is calculated by the coupled-perturbed Kohn-Sham (CPKS) hybrid density functional (HDF) and multireference configuration interaction-sum over s