Energy ligand-field

In the oxidized form, the weak coupling of the high-spin Fe(III) ion to its surroundings amd the very large ligand-field energy of about 10,000 cm (12) are not liable to give rise to very efficient relaxation processes (see Appendix). However, the S = 5/2 manifold provides a set of transitions for multiple direct processes that may be efficient... 

Konig E, Kremer S (1977) Ligand field energy diagrams. Plenum Press, New York... 

The Wyboume crystal field parameters B (f, f), B (d, d), and Bjj(f, d), which describe the interaction due to the presence of the ligands onto the electrons of the lanthanide center. They are deduced from the ligand field energies and wave functions obtained from Kohn—Sham orbitals of restricted DFT calculations within the average of configuration (AOC) reference by placing evenly n — 1 electrons in the 4f orbitals and one electron in the 5d.33... 

Its eigenvalues (eO correspond to the relative energies of the d orbitals of the metal. These energies are used to computed the ligand field energy contribution denoted ELf-For a dn system ... 

To proceed it is convenient to assemble a tabulation of the ionic states that are produced by electron ejection from the metal-centered MOs (Table XVII). Along with these ionic states, which can be arrived at by simple group theoretical considerations, are listed the relative ligand field energies (122). Correct to first order, these were established with respect to the following orbital sequence. 

Ionic States Resulting From Lower Energy Ionizations of Open-Shell Metallocenes, Ligand Field Energies and Experimental Ionization Energies (eV)... 

The six elements can be used to generate the n-electron ligand field energies, to which interelectronic repulsion and spin-orbit coupling, which are already defined on the dxy, dX2, dyz, dx2 y2, dz2 basis, are added. Alternatively, the five eigenvalues can be used, but an additional term is necessary to define the correct linear combinations of the dx2 y2 and dz2 orbitals on which to evaluate interelectronic repulsion and spin-orbit coupling. Either way, there are still six total, or five spectroscopically independent, terms in the ligand field potential matrix. 

Figure 13. Left ligand field energy-level diagram calculated for plastocyanin. Center contains energies and wavefunctions of the copper site. Energy levels determined after removing the rhombic distortions to give and C symmetries are shown in the left and right columns, respectively (from Ref. 11). Right electronic structural representation of the plastocyanin active site derived from ligand field calculations (from Ref. 11).

Fig. 1. Ligand field energy level diagram for Cr(CN) from Ref.14)...

Figure 3.21 Ligand field energy separations for Fe2+ ions in a tetragonally elongated octahedron (compare fig. 3.13). The inverted diagram applies to Mn3 in a similar environment.

Every attempt to understand the spectral and magnetic properties of cobalt(II) complexes must start from the ligand field energy levels. Their dependence on the ligand field... 

E. Konig and S. Kremer, Ligand Field Energy Level Diagrams , Plenum Publishing, New York, 1977. 

Konig, E. Kremer, S. Ligand Field Energy Diagrams Plenum New York, 1977. 

Table 5 Ligand field energy parameters (in 10 cm ), vibronic coupUng constants (Ay, V ineV A A2, Ks fin eV A and structural data from DPT (in A) for the tetragonaUy compressed Co" F6 polyhedron. are the seperation energies between...

Table 3. Ion states, intensities and ligand field energies for ionization of sandwich molecules3...

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