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Prediction of Singlet-Triplet Splittings for Aryne Biradicals from 1H Hyperfine Interactions in Aryl Radicals

Cramer, C. J.; Squires, R. R.
J. Phys. Chem. A 1997, 101, 9191.

Density functional calculations with a polarized double-zeta 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.

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