| Abstract
| - Quantum-chemical DFT calculations using the B3LYP functionals have been carried out for 1-R-substitued phospholes and some 1-R-substitued 3,4-dimethylphospholes where R = H, Me, Ph, CN,OH, OMe, F, Cl, and Br. The aromaticity of the phospholyl rings is interpreted as a function ofgeometric, magnetic, and energetic indexes. It is shown, in agreement with previous experimentalresults, that phosphole aromaticity does not correlate with pyramidality at phosphorus. Variationof hyperconjugative and, to a lesser extent, conjugative effects is responsible for the change incyclic delocalization for the phospholes studied here.
|
