LUCAS SEQUENCES AND FIBONACCI TRIADS OF GRAPHS IN PMO CALCULATION ON THE CHARGE-TRANSFER BANDS OF A SERIES OF EDA COMPLEXES - CORRELATION WITH EXPERIMENTAL AND AM1 RESULTS

The use of Lucas sequences and Fibonacci triads of graphs in a complet e PMO calculation on a series of phenols is shown. The results were co rrelated with charge-transfer absorption maxima of a series of molecul ar EDA complexes of p-chloranil with these phenols as donors. The corr elation brings out the PMO parameters in a straightforward way. The gr aph theoretical results are also shown to correlate well with the dono r ionization potentials calculated by the AM1 method, and this correla tion yields a value of the sp(2)-C Coulomb integral, alpha, which agre es well with the one obtained from photoelectron spectroscopic results . (C) 1997 John Wiley & Sons, Inc.