Electronic structure of 2,4-di-tert-butyl-.eta.4-1,3-diphosphacyclobutadiene complexes with Fe(CO)3 and .eta.5-C5H5Co. Photoelectron spectra and molecular orbital calculations

1992 ◽  
Vol 11 (1) ◽  
pp. 177-181 ◽  
Author(s):  
Rolf Gleiter ◽  
Isabella Hyla-Kryspin ◽  
Paul Binger ◽  
Manfred Regitz
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Tert Butyl

Photoelectron Spectrum and Electronic Structure of Tetrathiofulvalene (TTF)

1974 ◽  
Vol 52 (19) ◽  
pp. 3373-3377 ◽  
Author(s):  
A. John Berlinsky ◽  
James F. Carolan ◽  
Larry Weiler
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectrum ◽  
Crystal Packing ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Conducting Salt

The electronic structure of tetrathiofulvalene (TTF) has been determined from its photoelectron spectrum and the photoelectron data for the tetrahydro derivative of TTF and 1,3-dithiolane. Correlations of the ionization potentials (i.p.) and several molecular orbital calculations are used in the assignment of the photoelectron spectra of these three compounds. The first five i.p. of TTF and their assignment are as follows: 6.92 (3b1u), 8.67 (2b2g), 9.73 (2b1u), 10.16 (au) and 10.49 eV (b3g). The sixth i.p. at 11.00 eV is tentatively assigned to the 1b2g level. The electronic structure of TTF is important in understanding the crystal packing and band structure of the highly conducting salt, TTF•TCNQ.

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