Photoelectron spectra and molecular properties. 57. Electronic structure and reactivity of ylidic systems. 7. Phosphorus ylides: gas phase ionization potentials and charge distribution

1976 ◽  
Vol 98 (26) ◽  
pp. 8486-8494 ◽  
Author(s):  
K. A. Ostoja Starzewski ◽  
H. Tom Dieck ◽  
H. Bock
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Charge Distribution ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Phosphorus Ylides

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.

Photoelectron spectra and electronic structure of cyanoguanidine in the gas phase and solid state

1981 ◽  
Vol 77 (4) ◽  
pp. 683 ◽  
Author(s):  
David Briggs ◽  
Martyn F. Guest ◽  
Ian H. Hillier ◽  
Michael J. Knight ◽  
Alastair A. MacDowell
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Gas Phase ◽  
Photoelectron Spectra

The photoelectron spectra and electronic structure of 2-carbonyl furans

1990 ◽  
Vol 68 (5) ◽  
pp. 747-754 ◽  
Author(s):  
Dieter Klapstein ◽  
Charles D. MacPherson ◽  
Robert T. O'Brien
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
Gas Phase ◽  
Carbonyl Group ◽  
Ionization Energy ◽  
Furan Ring ◽  
Photoelectron Spectra ◽  
Energy Bands ◽  
Rotational Isomers ◽  
Inductive Effects

The He(I), λ = 58.4 nm, photoelectron spectra of a series of six 2-carbonyl furans and 2-furonitrile have been measured in the gas phase. The low ionization energy bands are assigned to photoionizations from π orbitals of the furan ring, orbitals localized on the carbonyl group, and orbitals of the carbonyl substituents. Changes in ionization energies within the series can be rationalized in terms of the relative conjugative and inductive effects of the substituents. Substituent inductive effects were found to be dominant. The relatively broad vibrational fine structure on the low IE bands of the carbonyl furans could result from the presence of rotational isomers of the species. Keywords: photoelectron spectra, 2-carbonyl furans, molecular orbitals.

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