Spin-orbit electronic states of octahedral Pt-group d 6 complexes as derived from reflectance spectra and ligand field calculations

1983 ◽  
Vol 64 (2) ◽  
pp. 83-96 ◽  
Author(s):  
Gerd Eyring ◽  
Thomas Sch�nherr ◽  
Hans -Herbert Schmidtke
Keyword(s):  
Electronic States ◽  
Reflectance Spectra ◽  
Ligand Field ◽  
Spin Orbit ◽  
Group D

scholarly journals Creation of an unexpected plane of enhanced covalency in cerium(III) and berkelium(III) terpyridyl complexes

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Alyssa N. Gaiser ◽  
Cristian Celis-Barros ◽  
Frankie D. White ◽  
Maria J. Beltran-Leiva ◽  
Joseph M. Sperling ◽  
...  
Keyword(s):  
Electron Density ◽  
Heavy Element ◽  
Electronic States ◽  
Relativistic Effects ◽  
Induced Polarization ◽  
Ligand Field ◽  
Spin Orbit ◽  
Experimental Control ◽  
Heavy Element Complexes ◽  
Metal Ligand

AbstractControlling the properties of heavy element complexes, such as those containing berkelium, is challenging because relativistic effects, spin-orbit and ligand-field splitting, and complex metal-ligand bonding, all dictate the final electronic states of the molecules. While the first two of these are currently beyond experimental control, covalent M‒L interactions could theoretically be boosted through the employment of chelators with large polarizabilities that substantially shift the electron density in the molecules. This theory is tested by ligating BkIII with 4’-(4-nitrophenyl)-2,2’:6’,2”-terpyridine (terpy*), a ligand with a large dipole. The resultant complex, Bk(terpy*)(NO3)3(H2O)·THF, is benchmarked with its closest electrochemical analog, Ce(terpy*)(NO3)3(H2O)·THF. Here, we show that enhanced Bk‒N interactions with terpy* are observed as predicted. Unexpectedly, induced polarization by terpy* also creates a plane in the molecules wherein the M‒L bonds trans to terpy* are shorter than anticipated. Moreover, these molecules are highly anisotropic and rhombic EPR spectra for the CeIII complex are reported.

Spin-orbit coupling in low-lying electronic states of mercury hydride

2019 ◽  
Vol 229 ◽  
pp. 120-129
Author(s):  
Shuang Yin ◽  
Xiang Yuan ◽  
Yong Liu ◽  
Haifeng Xu ◽  
Bing Yan
Keyword(s):  
Electronic States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Ligand Field-Spin Orbit Energy Levels in the d4 and d6 Electron Configurations of Octahedral and Tetrahedral Symmetry

1974 ◽  
Vol 29 (1) ◽  
pp. 31-41 ◽  
Author(s):  
E. König ◽  
S. Kremer
Keyword(s):  
Strong Field ◽  
Energy Levels ◽  
Coulomb Repulsion ◽  
Orbit Interaction ◽  
Complete Agreement ◽  
Ligand Field ◽  
Spin Orbit ◽  
Tetrahedral Symmetry ◽  
Spin Orbit Interaction ◽  
Orbit Perturbation

The complete ligand field -Coulomb repulsion -spin orbit interaction matrices have been derived for the d4 and d6 electron configurations within octahedral (Oh) and tetrahedral (Td) symmetry. The calculations were perform ed in both the weak-field and strong-field coupling schemes and complete agreement of the results was achieved. The energy matrices are parametrically dependent on ligand field (Dq), Coulomb repulsion (B, C) and spin-orbit interaction (ζ). Correct energy diagrams are presentend which display the splittings by spin-orbit perturbation as well as the effect of configuration mixing. Applications to the interpretation of optical spectral data, to the detailed behavior at the crossover of ground terms, and to complete studies in magnetism are pointed out.

scholarly journals Ligand-Field Spin-Orbit Energy Levels in the d5 Electron Configuration of Octahedral and Tetrahedral Symmetry

1974 ◽  
Vol 29 (3) ◽  
pp. 419-428 ◽  
Author(s):  
E. König ◽  
R. Schnakig ◽  
S. Kremer
Keyword(s):  
Strong Field ◽  
Energy Levels ◽  
Orbit Interaction ◽  
Complete Agreement ◽  
Ligand Field ◽  
Electron Configuration ◽  
Spin Orbit ◽  
Tetrahedral Symmetry ◽  
Spin Orbit Interaction ◽  
Orbit Perturbation

The complete ligand-field, Coulomb interelectronic repulsion, and spin-orbit interaction matrices have been derived for the d5 electron configuration within octahedral (Oh) and tetrahedral (Td) symmetry. The calculations were performed in both the weak-field and strong-field coupling schemes and complete agreement of the results was achieved. The energy matrices are parametrically dependent on ligand field (Dq), Coulomb repulsion (B, C), and spin-orbit interaction (ζ). Correct energy diagrams are presented which display the splittings by spin-orbit perturbation as well as the effect of configuration mixing. Applications to the interpretation of electronic spectra, and to complete studies in magnetism are pointed out. The detailed behavior at the crossover of ground terms is considered

Über die Natur der Cu2+-Zentren im NH4Cl - die spektroskopische Untersuchung von Cu2+-dotiertem Hg(NH3)2Cl2/The Nature of the Cu2+ Centres in NH4Cl - a Spectroscopic Investigation of Cu2+ Doped Hg(NH3)2Cl2

1992 ◽  
Vol 47 (4) ◽  
pp. 465-469 ◽  
Author(s):  
G. Steffen ◽  
U. Kaschuba ◽  
M. A. Hitchman ◽  
D. Reinen
Keyword(s):  
Ground State ◽  
Spectroscopic Investigation ◽  
Reflectance Spectra ◽  
Ligand Field ◽  
Field Reflectance

The preparation of Hg(NH3)2Cl2 doped with a small amount of Cu2+ is reported. The EPR and ligand field reflectance spectra indicate the presence of “CuCl4(NH3)2” polyhedra with a compressed tetragonal geometry and confirm, that the centres in Cu2+ doped NH4Cl possess the same geometry - as postulated earlier. The Cu2+ centres in Hg(NH3)2Cl2 are less compressed than those in NH4Cl, however, as could be deduced from the copper(II) hyperfine values, which are strongly influenced by the quite different admixture of the metal 4s orbital into the Alg (dz2) ground state in the two cases, and from the comparable energies of the d - d transitions.

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