0000000001012716
AUTHOR
Louis J. Farrugia
A Combined Experimental and Theoretical Charge Density Study of the Chemical Bonding and Magnetism in 3-Amino-propanolato Cu(II) Complexes Containing Weakly Coordinated Anions
The experimental (100 K) and theoretical charge densities in the binuclear complexes [Cu2(ap)2(L)2] (ap = 3-aminopropanolate) 1 (L = nitrite), 2 (L = nitrate), and 3 (L = formate) have been examined. These complexes contain the same centrosymmetric alkoxy-bridged motif, where each strongly Jahn-Teller distorted Cu(II) ion is ligated to three O atoms and one N atom in a square-planar arrangement. This primary coordination sphere is augmented by a long contact with the O atom of a pendant L anion from an adjacent molecule in the crystal lattice. Topological analyses of the experimental and theoretical densities according to the quantum theory of atoms in molecules (QTAIM) are in excellent agr…
QTAIM View of Metal-Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters
The experimental and theoretical charge densities in the sulfido-bridged cluster compounds Fe2(μ-S2)(CO)6 (1), Fe3(μ3-S)2(CO)9 (2), Mn2(μ-S2)(μ-CO)(CO)6 (3), and Fe2(μ-S2)(CO)5(PPh3) (4) have been studied using the quantum theory of atoms in molecules (QTAIM) methodology. High-resolution X-ray diffraction data have been measured for compounds 2–4 at 100 K. The topological analyses show that only in compounds 1 and 4 is there any evidence for metal–metal bonding in terms of the presence of a bond path. For compound 1, the topology of the Fe2S2 cage is highly dependent on the Fe–Fe separation, and the deformation along this vector is an extremely soft mode. The experimentally observed topolog…