Prediction of singlet-triplet splittings for aryne biradicals from 1H hyperfine interactions in aryl radicals

Christopher J. Cramer, Robert R. Squires

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Density functional calculations with a polarized double-ζ basis set on simple aryl radicals have predictive utility in the estimation of singlet - triplet energy splittings of corresponding aryne biradicals through a proportionality between isotropic hyperfine couplings for the former species and the splittings for the latter species. This allows rapid estimation of singlet - triplet splittings in large hydrocarbon systems, where direct calculation would be prohibitively costly, and should simplify the design of aryne systems having controlled reactivities as a function of their singlet - triplet state energy splittings.

Original languageEnglish (US)
Pages (from-to)9191-9194
Number of pages4
JournalJournal of Physical Chemistry A
Issue number49
StatePublished - Dec 4 1997

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