J . A m . Chem. SOC.1990, I 12, 2 12 1-2 124
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Energetic Measure for the Ionic Character of Bonds Hans Horn and Reinhart Ahlrichs* Contribution from the Institut fur Physikalische Chemie und Elektrochemie, Theoretische Chemie, Universitat Karlsruhe, D - 7500 Karlsruhe. Federal Republic of Germany. Received April 24, I989
Abstract: It is proposed to measure the ionicity of bonds by the energy increase obtained on the SCF level of theory by enforcing an ionic molecular electronic structure. Exploratory calculations to diatomics show this definition to be in line with chemical experience. Applications to Y-conjugated systems such as BF,, AICI3,NO
