TRIADS OF FIBONACCI GRAPHS IN MO CALCULATIONS - SOME APPLICATIONS TO CHARGE-TRANSFER COMPLEXES

Citation
Ak. Mukherjee et J. Sarkar, TRIADS OF FIBONACCI GRAPHS IN MO CALCULATIONS - SOME APPLICATIONS TO CHARGE-TRANSFER COMPLEXES, Proceedings of the Indian Academy of Sciences. Chemical sciences, 106(1), 1994, pp. 65-72
Citations number
24
Categorie Soggetti
Chemistry
ISSN journal
02534134
Volume
106
Issue
1
Year of publication
1994
Pages
65 - 72
Database
ISI
SICI code
0253-4134(1994)106:1<65:TOFGIM>2.0.ZU;2-4
Abstract
El-Basil's Fibonaoci triad (FT) method has been utilised to construct the characteristic polynomials of a series of aromatic hydrocarbon rad icals. These, in turn, have been used to calculate graph-theoretically the HOMO energies of a series of methylbenzenes in a hyperconjugative model. From a correlation of the calculated energies with the charge- transfer bands of their pi-type molecular complexes, reasonable values of the hyperconjugative Huckel parameters of the methyl group have be en found. The convenience resulting from the regressive use or FTs has been focussed on.