Open shell metallocenes and exchange splitting of ligand bands: a reassignment of the photoelectron spectra of manganocene

Polyhedron ◽  
2004 ◽  
Vol 23 (17) ◽  
pp. 2915-2919 ◽  
Author(s):  
Jennifer C. Green ◽  
Claire Burney
Keyword(s):  
Open Shell ◽  
Photoelectron Spectra ◽  
Exchange Splitting

Electronic Spectra of Radical Cations and Their Correlation with Photoelectron Spectra

1984 ◽  
Vol 39 (7) ◽  
pp. 668-677 ◽  
Author(s):  
Zahid H. Khan
Keyword(s):  
Photoelectron Spectroscopy ◽  
Electronic Absorption Spectra ◽  
Radical Cations ◽  
Open Shell ◽  
Photoelectron Spectra ◽  
Electronic Transitions ◽  
Absorption Bands ◽  
Transition Energies ◽  
Comprehensive Discussion

Electronic absorption spectra of the radical cations of 1.2,7.8-dibenzochrysene, 1.2,3.4-dibenzanthracene, 1.2,5.6-dibenzanthracene and 1.2,7.8-dibenzanthracene in boric acid are measured. The transition energies of the cations are calculated using the Longuet-Higgins-Pople and Wasilewski type Open-Shell-SCF-MO methods with limited CI. A comprehensive discussion of the absorption bands is given in the light of the calculations and the photoelectron spectral data for the hydrocarbons. The correspondence between the optical and photoelectron spectra is found to be extremely good with almost negligible matrix shifts, thus highlighting the role of photoelectron spectroscopy in understanding the optical spectra of the radical cations and vice versa. Finally, a correlation diagram for the observed electronic transitions for the radical cations of anthracene and its benzologs is presented from which it is inferred that the optical A-transitions have some sort of correlation with the first IP's of the respective hydrocarbons.

Electronic Spectra of Radical Cations and Their Correlation with Photoelectron Spectra.

1987 ◽  
Vol 42 (1) ◽  
pp. 91-96 ◽  
Author(s):  
Zahid H. Khan
Keyword(s):  
Configuration Interaction ◽  
Electronic Spectra ◽  
Radical Cations ◽  
Open Shell ◽  
Photoelectron Spectra ◽  
Absorption Bands ◽  
Transition Energies ◽  
Electronic Transition Energies ◽  
Absorption Measurements ◽  
Made In

Absorption measurements on the radical cations of 3.4,8.9-dibenzotetraphene, pentaphene, 3.4-benzopentaphene, 6.7-benzopentaphene, and naphtho-(2'.3':6.7)pentaphene are made in the spectral region 7 - 5 0 kK. Electronic spectra of the cations are calculated using the Longuet- Higgins-Pople and Wasilewski type Open-Shell SCF-MO methods with limited configuration interaction. A detailed discussion of the absorption bands is given in the light of the calculations and the electronic transition energies of the cations derived from the ultraviolet photoelectron spectra of the parent hydrocarbons. The correlation between the optical and photoelectron spectra is closely examined and it is found to be excellent.

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