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Aromaticity measured by Kekulé structures
Author(s) -
Hall George G.
Publication year - 1991
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/qua.560390407
Subject(s) - aromaticity , ring (chemistry) , molecule , term (time) , computational chemistry , chemistry , set (abstract data type) , physics , quantum mechanics , computer science , organic chemistry , programming language
The total energies, in the Hückel theory, of a large number of polyhex molecules and some containing a four‐membered ring have been calculated and analyzed. The results confirm that within a set of isomers the number of Kekulé structures is the dominant variable. It is proposed that this term should be recognized as the aromatic term. The remaining contributions to the energy can be attributed to local features of the molecule. Comparison with the Hess–Schaad analysis of the same energies indicates that this treatment is simpler, more complete, and closer to the original concept of aromaticity.