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

摘要

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 sp(2)-C Coulomb integral, alpha, which agrees well with the one obtained from photoelectron spectroscopic results. (C) 1997 John Wiley & Sons, Inc. [References: 41]