Atomic-Orbital-Symmetry Based sigma-, pi-, and delta-Decomposition Analysis of Bond Orders

The atomic-orbital-symmetry based (AOSB) scheme for the decomposition of Mayer and Wiberg bond orders into sigma-, pi-, and delta-components is used to investigate different types of covalent bonds. Four series of compounds are studied: simple molecules with homonuclear bonds, inorganic molecules with polar heteronuclear bonds, [Ru(CN)(5)(XY)](q) transition metal complexes with pi-acceptor ligands, and dimetal complexes with multiple metal-metal bonds. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2581-2590, 2009