Variable electronegativity SCF‐MO calculations on the electronic structure and spectra of some substituted benzenes I. Monosubstitutions
- 1 January 1972
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 6 (1) , 47-55
- https://doi.org/10.1002/qua.560060104
Abstract
π‐electron SCF‐MO theory in its variable electronegativity formalism has been applied to some monosubstituted benzenes. Calculated charge densities and bond orders for the ground and the first excited electronic states are correlated with chemical reactivity and the changes in molecular geometry on electronic excitation. The calculated results for spectra are compared with those obtained using the PPP method and also with the available experimental data.Keywords
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