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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
Author(s) -
Sarkar Jayanta,
Banerjee Manas,
Mukherjee Asok K.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:4<817::aid-qua2>3.0.co;2-z
Subject(s) - fibonacci number , chemistry , series (stratigraphy) , coulomb , charge (physics) , chloranil , computational chemistry , ionization energy , graph , ionization , combinatorics , quantum mechanics , physics , mathematics , photochemistry , organic chemistry , electron , paleontology , ion , biology
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, 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