Photoelectron Spectroscopy of f-Element Organometallic Complexes. 12. A Comparative Investigation of the Electronic Structure of Lanthanide Bis(polymethylcyclopentadienyl)hydrocarbyl Complexes by Relativistic ab Initio and DV-X.alpha. Calculations and Gas-Phase UV Photoelectron Spectroscopy

1994 ◽  
Vol 13 (10) ◽  
pp. 3810-3815 ◽  
Author(s):  
Santo Di Bella ◽  
Antonino Gulino ◽  
Giuseppe Lanza ◽  
Ignazio Fragala ◽  
David Stern ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Comparative Investigation ◽  
Organometallic Complexes ◽  
Uv Photoelectron Spectroscopy

Recent Studies on Flash Vacuum Thermolysis in Tandem with UV-Photoelectron Spectroscopy and Quantum Calculations

2014 ◽  
Vol 67 (9) ◽  
pp. 1166 ◽  
Author(s):  
Anna Chrostowska ◽  
Stanisław Leśniak
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Quantum Calculations ◽  
Fundamental Information ◽  
Spectroscopic Characterisation ◽  
Uv Photoelectron Spectroscopy ◽  
Unambiguous Interpretation

Flash vacuum thermolysis (FVT) is a particular method that allows the synthesis of stable compounds or the generation of short-lived species. Its coupling with spectroscopic characterisation provides very useful tools for mechanistic investigations. One of the most efficient and especially well suited techniques for this purpose is ultraviolet–photoelectron spectroscopy (UV-PES), which in tandem with FVT provides the ionisation energies of in situ formed molecules in the gas phase. The experimental data thus obtained in real-time are supported by quantum chemical calculations for consistency of the assignments of PES spectra and constitute fundamental information about electronic structure and bonding. The FVT/UV-PES technique has been known for more than 40 years, but one advantage in the present age is the greater confidence in electronic structure computations for predicting ionisation energies, thus providing the necessary tool for unambiguous interpretation of experimental data. This mini-review aims to give some representative, original examples, chosen from a French–Polish collaboration that illustrates the efficiency and wide applicability of the FVT/UV-PES tandem methodology. The selected examples on the FVT of thione and imine derivatives will be presented.

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