Abstract
POINT charges located at the atom centres of conjugated molecules can be calculated using the Del Re procedure for σ electrons, the Hückel procedure for π electrons and the principle of σ–π additivity. Such point charges, calculated by this and other procedures, have been used in biophysical problems1–4. Can the very simple Del Re—Hückel procedure give reasonable values for the charges ? This report provides a partial answer by comparing observed dipole moments with those calculated from Del Re–Hückel charges obtained with established sets of the necessary parameters5,6.
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NASH, H., GROSSMAN, S. & BRADLEY, D. Charge Distributions of Conjugated Molecules. Nature 219, 370 (1968). https://doi.org/10.1038/219370a0
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DOI: https://doi.org/10.1038/219370a0
