ОБРАЗОВАНИЕ π-КОМПЛЕКСОВ АТОМОВ МЕДИ С АКРИЛОВОЙ, МАЛЕИНОВОЙ И ФУМАРОВОЙ КИСЛОТАМИ В ВОДНОЙ СРЕДЕ

Abstract

Using the methods of quantum chemical modeling, the interaction of copper atoms with acrylic (HA), maleic (H2M), and fumaric (H2F) acids in the presence of water has been studied. It was established that water molecules, being electron-donor ligands, strengthen the (dπ-pπ)-interaction in π-complexes of Cu0 with unsaturated organic acids. Eight stable structures with molecular forms of ligands (two with HA, three with H2M and H2F) were revealed, among which the most stable complexes are [Cu0(H2O)(HA)], [Cu0(H2O)2(H2M) and [Cu0(H2O)2(H2F)]. Topological analysis of the electron density distribution at the node Cu(-C=C-) showed that only in one case ([Cu0(H2O)2(H2F)]) copper atoms form molecular orbitals with both carbon atoms. In all other complexes, one carbon atom is involved in the formation of a π-bond. In addition, a synergistic effect of π-ligands on the binding energy of water molecules by copper atoms was found.