ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Using a graph theoretical approach we have analyzed the aromatic stability of macrocylic systems having ten and fewer fused benzene rings. The approach requires construction and examination of Kekule valence structures of the macrocyclic systems considered. The Kekule valence structures for a molecule were systematically derived and the conjugated circuits in the individual Kekule formulas were enumerated subsequently. The counting results is the expression for molecular resonance energy, from which relative aromatic stabilities can be established. We report also on molecular local features, including ring benzene characters and Pauling bond orders.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340817
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