A quantum-chemical study of donor-acceptor properties of carboxylic acids and their anions and evaluation of the effect of these properties on geometric and spectroscopic parameters of palladium(II) carboxylates |
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| Authors: | K Yu Monakhov T A Stromnova |
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| Institution: | (1) Lomonosov Moscow State Academy of Fine Chemical Technology, Moscow, Russia;(2) Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991, Russia |
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| 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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