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This themed collection is published in conjunction with the 15th International Conference on Density Functional Theory and its Applications. Manifestations of the derivative discontinuity of the energy in density functional theory are demonstrated in simple systems in chemistry and physics.
Crystal field theory states that d or f orbital degeneracy can be broken by the electric field produced by ligands, stabilizing the complex. Discuss the relationships between ligand binding in a metal complex and the degeneracy of the d orbitals and between the geometry of a metal complex and the splitting of the d orbitals. It describes the effect of the attraction between the positive charge of the metal cation and negative charge on the non-bonding electrons of the ligand. When the ligands approach the central metal ion, the degeneracy of electronic orbital states, usually d or f orbitals, are broken due to the static electric field produced by a surrounding charge distribution.
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Georgi Bontchev Street 11, Sofia, Bulgaria. Over the last few years, ab initio ligand field theory AILFT has evolved into an important tool for the extraction of ligand field models from ab initio calculations. The inclusion of dynamic correlation on top of complete active space self-consistent field CASSCF reference functions, which is important for accurate results, was so far realized at the level of second-order N-electron valence state perturbation theory NEVPT2. These methods belong to the class of multistate perturbation theory approaches, which allow for the mixing of CASSCF states under the effect of dynamic correlation state-mixing. A comparison of AILFT excitation energies with the experiment shows that for some systems, the agreement gets better at the multistate level because of the smaller rmsds.
Skip to search form Skip to main content You are currently offline. Some features of the site may not work correctly. DOI: Figgis and Michael A. Figgis , Michael A. Hitchman Published Chemistry.
Quantitative Basis of Crystal Fields. The Angular Overlap Model. The Origin and Calculation of. Energy Levels of Transition Metal Ions. Influence of the d Configuration on the Geometry and Stability of Complexes. The Electronic Spectra of Complexes. Magnetic Properties of Complex Ions.
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Ligand field theory LFT describes the bonding, orbital arrangement, and other characteristics of coordination complexes. These orbitals are of appropriate energy to form bonding interaction with ligands. The LFT analysis is highly dependent on the geometry of the complex, but most explanations begin by describing octahedral complexes, where six ligands coordinate to the metal.
A perspective on applications of ligand-field analysis: inspiration from electron paramagnetic resonance spectroscopy of coordination complexes of transition metal ions. This paper describes in a somewhat personal way an overview of the use of electron paramagnetic resonance EPR spectroscopy, including high-frequency and -field EPR HFEPR to unravel the electronic structure of transition metal ion complexes. This information can be combined with ligand-field theory LFT to provide information on the overall electronic structure of the paramagnetic transition metal complex. As has been discussed by others, LFT is still useful in providing such a quantitative understanding of these complexes, even in the day of advanced computational methods, such as density functional theory DFT.
Inorganic Chemistry pp Cite as. A formal development of ligand field theory from the elements of quantum chemistry is traced to provide an explicit contect for its procedures and practice. The nature of the assumptions and limitations of ligand field theory in general is described and the significance of interelectron repulsion and spin-orbit coupling parameters within its application is discussed.
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