FEATURES OF (dπ-pπ)-BINDING OF Cu(I) IONS WITH ACRYLIC, MALEIC AND FUMARIC ACIDS IN AQUEOUS SOLUTION
DOI:
https://doi.org/10.15421/081916Keywords:
π-комплекси Cu , ненасичені органічні кислоти, молекули H2O, квантово-хімічне моделювання, енергія зв’язківAbstract
The conducted quantum-chemical modeling (Gaussian 09, B3LYP functional) of competing interaction with Cu+-ions of water molecules and unsaturated organic acids: acrylic (HA), maleic (H2M), fumaric (H2F). As a result found that in the presence of the molecular form and part of the deprotonated forms (HM–, HF–, M2–, F2–), the Cu+-ion is able to attach to three water molecules. In the presence of anions A– to two. Only the two complexes ([Cu+(H2O)2(H2F)] and [Cu+(H2O)2(F2–]) in the (dπ-pπ)-interaction participate with both Carbon atoms of the (C=C)- fragment unsaturated acid. In other cases, the π-bond with the central atom forms one Carbon atom, despite the fact that the interatomic distances (Cu+–C1) and (Cu+–C2) are close to each other and practically coincide with the corresponding values found experimentally for such compounds. Water molecules act synergistically on the π-bond energy in [Cu+(H2O)n(L)] complexes. In some cases, the Eb(Cu+–C1) growth effect reaches 40 %. Herewith, the water molecules offset the difference in the π-bond energy due to the number of carboxyl groups and the geometry of the acid. Furthermore, the mutual influence of σ-bonds (H2O–Cu+) in π-complexes is antagonistic. Each subsequent water molecule reduces the binding energy of the previous one by at least 20 %.
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