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On the Hall rule in the theory of benzenoid hydrocarbons
Author(s) -
Gutman Ivan
Publication year - 1999
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(1999)74:6<627::aid-qua3>3.0.co;2-c
Subject(s) - curvilinear coordinates , chemistry , computational chemistry , theoretical physics , physics , quantum mechanics
In 1973, Hall noticed that the total π‐electron energy ( E ) of isomeric benzenoid hydrocarbons is a linear function of the number of Kekulé structures ( K ). Since then, this remarkable rule has been confirmed on a plethora of examples. Twenty years later, it was discovered that for large benzenoids (with nine or more hexagons) the E – K dependence is slightly curvilinear. We now elaborate a novel approach, describing and, to some extent, rationalizing these peculiar features of the E – K dependence. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 627–632, 1999