RESEARCH ARTICLE · Organometallics · 1998

Ab Initio Study of Structures, Energetics, and Bonding in Formally High-Oxidation-State Copper Organometallics

Jitendra K. Bera, Ashoka G. Samuelson, Jayaraman Chandrasekhar

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Abstract

Geometry-optimized structures, energies, and harmonic vibrational frequencies of closed-shell states of CuL +, XCu I L, and XCu III L fragments (L = CO, C 2 H 4, C 2 H 2; X = H -, F -, OH -, O 2 -, N 3 - ) have been obtained at the MP2 level using valence-DZP-quality basis sets with effective core potentials. Natural population analyses have been used to interpret the nature of metal−ligand interactions. The computed data for all the Cu(I) species are along expected lines. Interestingly, the formally high-oxidation-state species also have effectively d 10 configurations, with the electron deficiency localized in the ligands. As a result, the Cu−X bonds are long and, in a few cases, the ligand L dissociates during geometry optimization. In the computed minima, the Cu−L interaction energies are fairly large, primarily due to electrostatic interactions. The extent of π-back-donation is generally low in “Cu(III)” systems. However, a strong π-donor group enhances the ability of the metal to engage in dπ−pπ bonding with CO, C 2 H 4, or C 2 H 2, making it comparable to a typical Cu I L system in all respects. The trends are virtually identical in all three lowest energy closed-shell states of the ethylene and acetylene complexes.

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