Molecular Orbital Theory for Octahedral and Tetrahedral Metal Complexes
- 1 January 1966
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 44 (1), 10-19
- https://doi.org/10.1063/1.1726431
Abstract
Self‐consistent charge and configuration (SCCC) molecular orbital calculations are reported for 32 selected octahedral and tetrahedral first‐row transition‐metal complexes containing halide and chalcogenide ligands. It is found that for the range of metal oxidation states II through IV, Fσ, chosen to fit the experimental Δ, is a function of only the metal atomic number for constant Fπ. In the range of formal metal oxidation numbers V through VII, Fσ is also a function of oxidation number. Calculated and observed trends in covalency, Δ values, and first L→M charge‐transfer energies are compared. The conclusion is drawn that the molecular orbital method, in its present formulation, gives a reasonable account of the ground states and low excited states in simple metal complexes.This publication has 61 references indexed in Scilit:
- Electronic Structure of Nitroprusside IonJournal of the American Chemical Society, 1965
- The Electronic Structures of Square-Planar Metal Complexes. V. Spectral Properties of the Maleonitriledithiolate Complexes of Nickel, Palladium, and PlatinumJournal of the American Chemical Society, 1964
- A Semiempirical Treatment of Molecular Structures. I. Electronegativity and Atomic TermsJournal of the American Chemical Society, 1964
- Covalency Effects in KNi. I. Nuclear Magnetic Resonance StudiesPhysical Review B, 1963
- X-Ray Structure Determination of (CH3)2NSO2N(CH3)2 and LCAO-MO Study of Multiple Bonding in SulfonesJournal of the American Chemical Society, 1963
- Electronic structure and spectra of tetrahalogenoferrates (II)Journal of Inorganic and Nuclear Chemistry, 1963
- Valence-states of boron, carbon, nitrogen and oxygenJournal of Inorganic and Nuclear Chemistry, 1962
- Electronegativity. I. Orbital Electronegativity of Neutral AtomsJournal of the American Chemical Society, 1962
- Absorption Spectra and Electronic Structures of Some Tetrahedral Manganese(II) ComplexesJournal of the American Chemical Society, 1962
- An Electron Diffraction Investigation of Vanadium TetrachlorideJournal of the American Chemical Society, 1945