While atomic charges in compounds are not an observable or uniquely defined property, this remains a useful concept. The electronegativity equalization model is a commonly used technique for the rapid approximation of atomic charges for compounds containing main group elements. While several workers have demonstrated that this technique can be used for compounds containing select transition metals, there does not appear to be a consistent set of parameters that can be used for all metals. We have developed a set of parameters that, with only a slight modification of the EEM method, can be used for the first 96 elements. NBO charges at fully optimized geometries were calculated for a small but diverse set of molecules and parameters determined using a differential evolution optimization routine. Agreement between the EEM and NBO charges was generally good (r &gt; 0.93) for this parameter set. Calculations on compounds not included in this parameter set gave results suggesting that this method should be generally applicable to a wide range of compounds. Limitations and potential applications of this method will be discussed.

Rapid estimation of atomic charges for the first 96 elements

255th National Meeting (2018)

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