| Abstract
| - On the basis of the principle of electronegativity equalizationand density-functional theory, an atom−bondelectronegativity equalization method has been developed for thecalculation of the charge distribution inlarge molecules that are connectivity and geometry dependent. Theeffective electronegativities of an atomand a bond in a molecule are derived and given by equations thatcontain respective electronegativities,hardness terms, and contributions that come from other atomic and bondcharges. The parameters A, B,C,and D are the valence-state electronegativity and thevalence-state hardnesses. They are obtained bycalibratingthrough calculations of more than 100 model molecules and aretransferable and consistently usable. Theatom−bond electronegativity equalization method is tested throughcalculation of the charge distributions inseveral large organic molecules. It has been shown that there is avery good agreement between the resultsobtained by the atom−bond electronegativity equalization method andthose obtained by the correspondingab initio quantum chemical calculations.
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