Abstract
Ab initio Hartree-Fock calculations of the geometries and electronic structures of saturated (including halogen-substituted), unsaturated, and aromatic carboxylic acids and their anions were performed. Factors governing the donor-acceptor power of these species were revealed. The effect of donor-acceptor properties of substituent R in the carboxylate group on the geometric and spectroscopic characteristics of carboxylates was demonstrated by the example of homoligand palladium carboxylates Pd3(μ-OCOR)6.
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