Calculations of the effects of substituents on bond localization in annelated cyclopentadienyl radicals.
UB3LYP/6-31G(d) calculations have been performed in order to predict the ground states, 2A2 or 2B1, of cyclopentadienyl radicals that are mono- and bis-annelated with a wide variety of substituents. Unlike the case in the annelated cyclooctatetraenes, studied by Baldridge and Siegel, our calculations find that the sizes of the coefficients of the degenerate MOs at the annelated carbons are more important than the symmetries of the substituent's frontier orbitals in determining the mode of bond localization in the annelated cyclopentadienyl radicals.
Zhou
Xin
X
Department of Chemistry, University of North Texas, P.O. Box 305070, Denton, Texas 76203-5070, USA.
Hrovat
David A
DA
Borden
Weston Thatcher
WT