The energy of localization
- 1 January 1950
- journal article
- research article
- Published by Wiley in Recueil des Travaux Chimiques des Pays-Bas
- Vol. 69 (4) , 477-481
- https://doi.org/10.1002/recl.19500690412
Abstract
The energy of localization (KooymanandKetelaar) of one pair of π‐electrons is calculated for benzene and for naphthalene, in the latter case for the 12 bond and for the 23 bond. The usual L.C.A.O. approximation of the molecular orbital method is applied in zero approximation with neglect of overlapping integrals and in first approximation with these integrals equal to 0.25.The values found in the zero approximation are 27.4 (benzene), 22.7 (12 bond naphth.) and 31.2 kcal (23 bond naphth.): in a first approximation 30.2, 21.8 and 36.3 kcal, respectively. The observed difference in the rate of the reaction of ozone with benzene and naphthalene is in accordance with these results.Keywords
This publication has 5 references indexed in Scilit:
- A Theoretical Calculation of the Parameters α and β Used in the Molecular Orbital MethodThe Journal of Chemical Physics, 1949
- The ozonization of pyridine and some of its homologues in connection with the bond structure of pyridineRecueil des Travaux Chimiques des Pays-Bas, 1947
- The difference in reactivity of aromatic bondsRecueil des Travaux Chimiques des Pays-Bas, 1946
- The Resonance Energies of Unsaturated and Aromatic MoleculesJournal of the American Chemical Society, 1941
- Zur Kenntnis der Beckmannschen UmlagerungBerichte der deutschen chemischen Gesellschaft (A and B Series), 1921