Graph theory and molecular orbitals. XV. The Hückel rule

1976 ◽  
Vol 64 (12) ◽  
pp. 4921-4925 ◽  
Author(s):  
I. Gutman ◽  
N. Trinajstić
Keyword(s):  
Graph Theory ◽  
Molecular Orbitals ◽  
Hückel Rule

Application of graph theory and topological models for the determination of fundamentals of the aromatic character of pi-conjugated hydrocarbons

2012 ◽  
Vol 84 (4) ◽  
pp. 1069-1088
Author(s):  
Michał K. Cyrański ◽  
Arkadiusz Ciesielski ◽  
Tadeusz M. Krygowski ◽  
Dorota K. Stępień
Keyword(s):  
Graph Theory ◽  
Topological Analysis ◽  
Resonance Energy ◽  
Perturbation Matrix ◽  
Pi Conjugated ◽  
Aromatic Character ◽  
Hückel Rule ◽  
The Individual ◽  
Topological Models

Application of topological analysis and graph theory to benzenoid hydrocarbons leads to the determination of fundamentals of aromaticity: the Hückel rule and the Clar rule. The approach, based on a treatment of the adjacency matrix, allows resonance energy (RE)-like characteristics to be estimated with quite good accuracy, and magnetic aromaticity indices to be derived for both the individual rings and the whole molecules. It also allows an effective approach for interpreting ring current formation in molecules when exposed to an external magnetic field. The transformation of the perturbation matrix into a form describing the canonical structures allows their gradation and determination of their stabilizing/destabilizing character.

Graph theory and molecular orbitals

1972 ◽  
Vol 26 (1) ◽  
pp. 67-78 ◽  
Author(s):  
A. Graovac ◽  
I. Gutman ◽  
N. Trinajstić ◽  
T. Živković
Keyword(s):  
Graph Theory ◽  
Molecular Orbitals
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