Darstellung und spektroskopische Charakterisierung von Tetrachloro- und Tetrabromo-Oxalatoiridaten(IV) / Preparation and Spectroscopical Characterization of Tetrachloro- and Tetrabromoiridates(IV)

1982 ◽  
Vol 37 (12) ◽  
pp. 1553-1557 ◽  
Author(s):  
H. Schulz ◽  
W. Preetz
Keyword(s):  
Aqueous Solution ◽  
Fine Structure ◽  
Absorption Spectra ◽  
Raman Spectra ◽  
Point Group ◽  
Vibration Modes ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Ir And Raman

On treatment of [IrX6]2- with oxalate in aqueous solution at first [IrX4OX]3- (X = Cl, Br) is formed, which after extraction with pentylammonium ions into CH2Cl2 can be oxidised by X2 to give the corresponding pure Ir(IV) complexes [IrX4OX]2-. The IR and Raman spectra are assigned according to point group C2V- The UV/VIS absorption spectra show strong CT bands of transitions from "(π + σ)tlu"- and "πt2U"-ligand niveaus to t2g5 (IrIV). These are split into three components by spin-orbit coupling and corresponding to the different groups of ligands: Xtr2, Xc2, ox. The spectrum of (TBA)2[IrBr4OX] recorded at 10 K is highly resolved, showing a splitting of the Brtr2 → Ir(IV) and Bc2 → Ir(IV) transitions by 1000-1400 cm-1. In the NIR-region two d-d-transitions are observed superimposed with a fine structure by coupling with vibration modes

Absorptions- and Electronic Raman Spectra of Chloro- Bromo-Osmate (IV), [OsClnBr6-nJ 2-, n=0-6

1991 ◽  
Vol 46 (9) ◽  
pp. 803-808 ◽  
Author(s):  
K. Irmer ◽  
W. Preetz
Keyword(s):  
Fine Structure ◽  
Absorption Spectra ◽  
Raman Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Abstract The electronic absorption spectra of the solid tetrabutylammonium salts of [OsClnBr6-n ]2-, n = 0-6, including the stereoisomers for n = 2, 3, 4, are measured at 10 K. The weak intraconfigurational excitations within the t2g4, manifold of Os(lV) are split by spin orbit coupling and lowered symmetry into multiplets, observed in the NIR regions 2600-3100, 4800-5400, 10 500-11 400 and 16 000 17 200 cm-1. The 0-0-transitions are deduced from vibrational fine structure and they are confirmed by electronic Raman bands with the same frequencies

Darstellung und Charakterisierung von Dekachlorodiiridat(IV), [Ir2Cl10]2-, und Normalkoordinatenanalyse an Dioktaederkomplexen des Typs [M2X10]2-, M = Re, Os, Ir, Pt; X = Cl, Br / Preparation and Characterization of Decachlorodiiridate(IV), [Ir2Cl10]2-, and Normal Coordinate Analysis of Bioctahedral Complexes [M2X10]2-, M = Re, Os, Ir, Pt; X = Cl, Br

1992 ◽  
Vol 47 (8) ◽  
pp. 1115-1118 ◽  
Author(s):  
P. Hollmann ◽  
W. Preetz
Keyword(s):  
Raman Spectra ◽  
Point Group ◽  
Ir And Raman Spectra ◽  
Normal Coordinate ◽  
Bridging Ligands ◽  
Valence Force ◽  
Group D ◽  
Ir And Raman ◽  
Good Agreement

On heating the tetraethylammonium salt of [IrCl6]2- with trifluoroacetic acid the edge sharing bioctahedral anion [Ir2Cl10]2- is formed, the IR and Raman spectra of which are assigned according to point group D2h. Normal coordinate analyses, based on a general valence force field, for [M2X10]2-, M = Re, Os, Ir, Pt; X = Cl, Br have been performed, resulting in a good agreement of the calculated frequencies with the bands observed in the IR and Raman spectra. Due to the stronger bonding of the terminal as compared to the bridging ligands, the valence force constants fd(MXt) are significantly higher than fd(MXb).

scholarly journals Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

2019 ◽  
Author(s):  
Basmah H. Allehyani ◽  
Walid I. Hassan ◽  
Saadullah Aziz ◽  
Rifaat H. Hilal ◽  
Oliver Kühn ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Absorption Spectra ◽  
Aqua Complex ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Dynamical Correlation ◽  
X Ray ◽  
Spectral Signatures ◽  
Spectroscopic Signatures ◽  
X Ray Absorption

<p>The X-ray spectroscopic signatures of solvated Co<sup>2+</sup> ions mimicking the aqueous solution of CoCl<sub>2</sub> are investigated accounting for multiconfigurational as well as spin-orbit coupling effects. To this end the RASSCF/RASSI methodology with second order corrections due to dynamical correlation (RASPT2) is employed. Emphasis is put on the identification of spectral signatures of different species in octahedral, [Co(H<sub>2</sub>O)<sub>6</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>, and tetrahedral, [Co(H<sub>2</sub>O)<sub>4</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>,coordination. X-ray absorption spectra show distinct differences in the L<sub>3</sub> band only. Here, the best agreement is obtained for the hexa-aqua complex [Co(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>. For better identification it is proposed to use RIXS spectroscopy, which shows pronounced species-dependent inelastic features.</p><p><br></p>

scholarly journals Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

2020 ◽  
Author(s):  
Basmah H. Allehyani ◽  
Walid I. Hassan ◽  
Saadullah Aziz ◽  
Rifaat H. Hilal ◽  
Oliver Kühn ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Absorption Spectra ◽  
Aqua Complex ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Dynamical Correlation ◽  
X Ray ◽  
Spectral Signatures ◽  
Spectroscopic Signatures ◽  
X Ray Absorption

<p>The X-ray spectroscopic signatures of solvated Co<sup>2+</sup> ions mimicking the aqueous solution of CoCl<sub>2</sub> are investigated accounting for multiconfigurational as well as spin-orbit coupling effects. To this end the RASSCF/RASSI methodology with second order corrections due to dynamical correlation (RASPT2) is employed. Emphasis is put on the identification of spectral signatures of different species in octahedral, [Co(H<sub>2</sub>O)<sub>6</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>, and tetrahedral, [Co(H<sub>2</sub>O)<sub>4</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>,coordination. X-ray absorption spectra show distinct differences in the L<sub>3</sub> band only. Here, the best agreement is obtained for the hexa-aqua complex [Co(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>. For better identification it is proposed to use RIXS spectroscopy, which shows pronounced species-dependent inelastic features.</p><p><br></p>

scholarly journals Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

2020 ◽  
Author(s):  
Basmah H. Allehyani ◽  
Walid I. Hassan ◽  
Saadullah Aziz ◽  
Rifaat H. Hilal ◽  
Oliver Kühn ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Absorption Spectra ◽  
Aqua Complex ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Dynamical Correlation ◽  
X Ray ◽  
Spectral Signatures ◽  
Spectroscopic Signatures ◽  
X Ray Absorption

<p>The X-ray spectroscopic signatures of solvated Co<sup>2+</sup> ions mimicking the aqueous solution of CoCl<sub>2</sub> are investigated accounting for multiconfigurational as well as spin-orbit coupling effects. To this end the RASSCF/RASSI methodology with second order corrections due to dynamical correlation (RASPT2) is employed. Emphasis is put on the identification of spectral signatures of different species in octahedral, [Co(H<sub>2</sub>O)<sub>6</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>, and tetrahedral, [Co(H<sub>2</sub>O)<sub>4</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>,coordination. X-ray absorption spectra show distinct differences in the L<sub>3</sub> band only. Here, the best agreement is obtained for the hexa-aqua complex [Co(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>. For better identification it is proposed to use RIXS spectroscopy, which shows pronounced species-dependent inelastic features.</p><p><br></p>

Synthesis and Characterization of Tris(trimethyltin) Thiophosphate (Me3Sn)3PO3S

1993 ◽  
Vol 48 (12) ◽  
pp. 1781-1783 ◽  
Author(s):  
Abdel-Fattah Shihada
Keyword(s):  
Aqueous Medium ◽  
Raman Spectra ◽  
Mass Spectra ◽  
Ir And Raman Spectra ◽  
Synthesis And Characterization ◽  
Polymeric Structure ◽  
Ir And Raman

(Me3Sn)3PO3S has been prepared from the reaction of Me3SnCl with Na3PO3S • 12 H2O under cooling in aqueous medium. Its IR and Raman spectra are found to be consistent with a polymeric structure with tetra- and penta-coordinated tin atoms. The 31P NMR and mass spectra of (Me3Sn)3PO3S are reported and discussed.

scholarly journals Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

2017 ◽  
Vol 19 (40) ◽  
pp. 27240-27250 ◽  
Author(s):  
Sebastian Mai ◽  
Hugo Gattuso ◽  
Maria Fumanal ◽  
Aurora Muñoz-Losa ◽  
Antonio Monari ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Implicit Solvation ◽  
Td Dft ◽  
Rhenium Carbonyl ◽  
Solvation Models ◽  
P Absorption

Absorption spectra of [Re(CO)3(imidazole)(phenanthroline)]+ were computed using TD-DFT with QM/MM, frozen-density embedding, and implicit solvation models.

Polarized Crystal Absorption Spectra of Pd(II) and Pt(II) Tetrahalo and Tetrathiocyanato Complexes

1979 ◽  
Vol 34 (2) ◽  
pp. 211-219
Author(s):  
W. Tuszynski ◽  
G. Gliemann
Keyword(s):  
Single Crystal ◽  
Absorption Spectra ◽  
Theoretical Calculations ◽  
Electron Interaction ◽  
Ultraviolet Region ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Near Ultraviolet ◽  
Spectral Assignment

Abstract Single crystal absorption spectra of tetrachloro, tetrabromo, and tetrathiocyanato complexes of Pd(II) and Pt(II) have been measured in the visible and near-ultraviolet region at temperatures between 10 K and 295 K. A spectral assignment of the observed d-d transitions based on ligand field theoretical calculations including electron-electron interaction and spin-orbit coupling is proposed which is consistent for all the systems investigated

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