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 language||English (US)|
|Number of pages||4|
|Journal||Journal of Physical Chemistry A|
|State||Published - Dec 4 1997|