Journal of the Serbian Chemical Society 2005 Volume 70, Issue 10, Pages: 1193-1197
https://doi.org/10.2298/JSC0510193T
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Iterative estimation of total π-electron energy
Türker Lemi (Department of Chemistry, Middle East Technical University, Ankara, Turkey)
Gutman Ivan 
(Faculty of Science, University of Kragujevac)
In this work, the lower and upper bounds for total π-electron energy (E) was studied. A method is presented, by means of which, starting with a lower bound EL and an upper bound EU for E, a sequence of auxiliary quantities E0 E1, E2,… is computed, such that E0 = EL, E0 < E1 < E2 < …, and E = EU. Therefore, an integer k exists, such that Ek E < Ek+1. If the estimates EL and EU are of the McClelland type, then k is called the McClelland number. For almost all benzenoid hydrocarbons, k = 3.
Keywords: total -electron energy, bound for total -electron energy, McClelland number