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Linear depedence of total π‐electron energy of benzenoid hydrocarbons on Kekulé structure count
Author(s) -
Gutman Ivan,
Hall George G.
Publication year - 1992
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.560410503
Subject(s) - atomic orbital , chemistry , electron , total energy , computational chemistry , physics , quantum mechanics , psychology , displacement (psychology) , psychotherapist
It is an empirically established fact that the total π‐electron energy ( E ) of benzenoid hydrocarbons is a linear function of the number of Kekulé structures ( K ). A general class of approximate formulas for E is shown to exhibit the required linear dependency on K . The condition for this is that the highest occupied molecular orbitals ( MOS ) are nondegenerate and well separated from the second highest occupied MOS .