X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound containing a Schiff base

Abstract

In the structure of trans-bis(ethanol-κO)tetrakis(1H-imidazole-κN(3))copper(II) bis[μ-N-(2-oxidobenzylidene)-D,L-glutamato]-κ(4)O(1),N,O(2'):O(2');κ(4)O(2'):O(1),N,O(2')-bis[(1H-imidazole-κN(3))cuprate(II)], [Cu(C(3)H(4)N(2))(4)(C(2)H(6)O)(2)][Cu(2)(C(15)H(14)N(3)O(5))(2)], both ions are located on centres of inversion. The cation is mononuclear, showing a distorted octahedral coordination, while the anion is a binuclear centrosymmetric dimer with a square-pyramidal copper(II) coordination. An extensive three-dimensional hydrogen-bonding network is formed between the ions. According to B3LYP/6-31G* calculations, the two equivalent components of the anion are in doublet states (spin density located mostly on Cu(II) ions) and are coupled as a triplet, with only marginal preference over an open-shell singlet.