Abstract
The influence of the substituents to the carbonyl group on the CO stretching frequency of organic carbonyl compounds was investigated by CNDO/2 calculation and analysis of the force constant and localized orbitals of the CO bond. The substituent-induced changes in the CO force constant could be split up in two additive contributions: an indirect, geometry-dependent influence and a direct, geometry-independent influence. From localized orbital calculations a relationship was found between the ionic characters of the carbonyl σ- and π-bonds and the CO bond length.
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