Theoretical study of metal ligand aromatic cation-pi interactions of [Co(NH3)(6)](3+) with benzene
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In this work, density functional theory calculations on geometries and energies of all possible conformers of the [Co(NH3)(6)](3+)-C6H6 cation-pi complex are described. The calculations show that stationary points are several eta(2) and the eta(3) structures. The most stable eta(3) structure has bonding energy, after basis set superposition error correction, of 32.18 kcal/mol. The energies of eta(3) structures are similar; also, the energies of 712 structures are similar while the difference in energy between eta(3) and the eta(2) structures is about 2 kcal/mol. This indicates a possibility for various orientations of the benzene ring with respect to interacting ligands in the case of metal ligand aromatic cation-pi (MLACpi) interactions and a possibility for the existence of these interactions in different molecular systems. (C) 2002 Wiley Periodicals, Inc.
Keywords:cation-pi interactions / metal complexes / benzene / DFT calculations
Source:International Journal of Quantum Chemistry, 2002, 87, 6, 354-359
- John Wiley & Sons Inc, Hoboken