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 complete PMO calculation on a series of phenols is shown. The results were correlated with charge-transfer absorption maxima of a series of molecular EDA complexes of p-chloranil with these phenols as donors. The correlation brings out the PMO parameters in a straightforward way. The graph theoretical results are also shown to correlate well with the donor ionization potentials calculated by the AM1 method, and this correlation yields a value of the sp²-C Coulomb integral, α, which agrees well with the one obtained from photoelectron spectroscopic results. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 817–825, 1997