McClelland-type lower bound for total π-electron energy
- 1 January 1990
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 86 (20) , 3373-3375
- https://doi.org/10.1039/ft9908603373
Abstract
For a conjugated hydrocarbon possessing n carbon atoms and m carbon–carbon bonds McClelland showed that the expression (2mn)1/2 is an upper bound for the total π-electron energy (E). We now demonstrate that in the case of benzenoid hydrocarbons, g(2mn)1/2, g=(16/27)1/2= 0.77 is a lower bound for E. This explains the remarkable success of the McClelland approximation E≈a(2mn)1/2, where a is an empirical parameter, found to be 0.908.Keywords
This publication has 1 reference indexed in Scilit:
- Upper Bound for Total π-Electron Energy of Benzenoid HydrocarbonsZeitschrift für Naturforschung A, 1985