Electronic Distribution in Some Conjugated Ketones. Molecular Orbital Calculations Including Overlap
- 1 January 1959
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 30 (1) , 168-174
- https://doi.org/10.1063/1.1729871
Abstract
Electronic charge distributions in 8 conjugated ketones were computed by the semiempirical molecular orbital method in Wheland's approximation, including overlap between adjacent atoms. It is found that inclusion of overlap leads to a clearer picture of charge distribution. It is shown that covalent and ionic contributions to bond energies may decrease or increase at the same time upon excitation, or a structural change in the π system. A new ``Coulombic bond order'' is defined, giving a measure of bond energies in terms of Coulombic interactions between local charges.Keywords
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