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Updated: Jul 10, 2026
10:51
The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Experimental and theoretical evidence for U(C6H6) and Th(C6H6) complexes
Ivan Infante1, Juraj Raab, Jonathan T Lyon
1Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211, Geneva, Switzerland.
The Journal of Physical Chemistry. A
|November 3, 2007
Summary
Vibrational spectra of uranium and thorium benzorubins (UBz, ThBz) were measured. Quantum chemical calculations confirmed the stability of actinyl benzorubin (AcBz) molecules, but experimental evidence for sandwich compounds was limited.
Area of Science:
- Inorganic Chemistry
- Computational Chemistry
- Spectroscopy
Background:
- Actinyl complexes with organic ligands are of interest due to their unique electronic properties.
- Understanding the stability and structure of these compounds is crucial for their potential applications.
Purpose of the Study:
- To investigate the vibrational spectra of uranium benzorubin (UBz) and thorium benzorubin (ThBz) complexes.
- To assign the observed vibrational spectra using quantum chemical calculations.
- To assess the stability of actinyl benzorubin (AcBz) species and related sandwich compounds.
Main Methods:
- Experimental measurement of vibrational spectra in solid argon matrices.
- Density Functional Theory (DFT) calculations for vibrational frequency analysis and structural optimization.
- Comparison of experimental data with theoretical predictions for spectral assignment.
Main Results:
- The vibrational spectra of UBz and ThBz were successfully measured and assigned.
- Quantum chemical calculations indicate that AcBz molecules are stable.
- Calculations also suggest the stability of potential sandwich compounds like BzAcBz and BzAc2Bz.
- Experimentally, no evidence for BzAcBz and BzAc2Bz was found, likely due to low reagent concentrations.
Conclusions:
- The study provides a detailed spectroscopic characterization of UBz and ThBz.
- Computational results support the stability of AcBz and related structures.
- Experimental limitations hindered the detection of predicted sandwich compounds, suggesting further investigation with optimized conditions is needed.
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