scholarly journals Photoelektronen-Spektren und Moleküleigenschaften, LXIII Ionisierungsenergien von Phenyl-Methyl-Tellurid und Vergleich der Effekte von Sauerstoff-, Schwefel-, Selen- und Tellur-Substituenten auf das Benzol-π-System / Photoelectron Spectra and Molecular Properties, LXIII Ionization Energies of Phenyl Methyl Telluride and Comparison of Effects of Oxygen, Sulphur, Selenium and Tellurium Substituents on the Benzene π System

1976 ◽  
Vol 31 (12) ◽  
pp. 1611-1615 ◽  
Author(s):  
Galina Tschmutowa ◽  
Hans Bock
Keyword(s):  
Gas Phase ◽  
Dihedral Angle ◽  
Energy Region ◽  
Phenyl Ring ◽  
Photoelectron Spectrum ◽  
Lone Pair ◽  
Low Energy ◽  
Molecular Properties ◽  
Photoelectron Spectra ◽  
Overlapping Bands

The photoelectron spectrum of H5C6-Te-CH3 displays in its low energy region overlapping bands of gas-phase conformers. Depending on the dihedral angle between the plane of the phenyl ring and the tellurium lone pair, the π conjugation amounts to only 0.1 eV and 0.3 eV, respectively. These values are compared to the considerably larger ones found for the analogous phenyl derivatives H5C6-X-CH3 with X = O, S and Se.

scholarly journals Ionization potentials of nitriles — Photoelectron spectra of succinonitrile and glutaronitrile

2006 ◽  
Vol 84 (9) ◽  
pp. 1124-1131 ◽  
Author(s):  
Heidi M Muchall ◽  
Nick H Werstiuk
Keyword(s):  
Energy Region ◽  
Photoelectron Spectrum ◽  
Lone Pair ◽  
Low Energy ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Proton Affinities ◽  
Nitrogen Lone Pair ◽  
D Model ◽  
Highest Occupied Molecular Orbitals

The He(I) photoelectron spectra of succinonitrile (1) and glutaronitrile (2), both with extensive overlap of ionization bands in the low-energy region, are reported. To assign ionizations, we studied the conformational behaviour and resulting ionization energy dependence of 1 and 2 computationally with the B3LYP/6-31+G(d) model chemistry based on the fact that it reliably reproduces the ionization potentials of eleven mono- and di-nitriles, both saturated and unsaturated. The correlation of proton affinities with observed ionization potentials of 1, 2, and malononitrile establishes the orbital sequence of four C≡N π orbitals followed by two nitrogen lone pair orbitals as the highest occupied molecular orbitals for all three compounds.Key words: photoelectron spectrum, ionization potential, conformational dependence, nitrile, DFT.

Photoelektronenspektren und Moleküleigenschaften, LXIV. Dimethyldiselenid — ein Beispiel für die Wechselwirkung zwischen benachbarten Elektronenpaaren / Photoelectron Spectra and Molecular Properties, LXIV. Dimethyldiselenide - an Example for the Interaction between Adjacent Electron Pairs

1976 ◽  
Vol 31 (12) ◽  
pp. 1616-1620 ◽  
Author(s):  
Galina Tschmutowa ◽  
Hans Bock
Keyword(s):  
General Model ◽  
Photoelectron Spectrum ◽  
Valence Electron ◽  
Lone Pair ◽  
Dimethyl Disulfide ◽  
Molecular Properties ◽  
Photoelectron Spectra ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electron Pairs

The well-resolved helium(I) photoelectron spectrum of H3C-Se—Se-CH3 exhibits distinct bands corresponding to 11 of the total 13 valence electron ionizations. The unequivocal assignment is supported by EHMO calculations including spin/orbit coupling. The two selenium lone pair ionizations differ by 0.23 eV; a split observed also for dimethyl disulfide and discussed within a general model for interactions between adjacent lone pairs.

Photoelectron Spectra and Molecular Properties, XLVIII Carbonates and Thiocarbonates

1975 ◽  
Vol 30 (11-12) ◽  
pp. 862-874 ◽  
Author(s):  
K. Wittel ◽  
E. E. Astrup ◽  
H. Bock ◽  
G. Graeffe ◽  
H. Juslén
Keyword(s):  
Ionization Potential ◽  
Substituent Effects ◽  
Lone Pair ◽  
Emission Spectra ◽  
Low Energy ◽  
Photoelectron Spectra ◽  
Energy Bands ◽  
Open Chain ◽  
First Ionization Potential ◽  
Cndo Calculations

Photoelectron (PE) spectra of ethylene and vinylene carbonates and thiocarbonates as well as of methylene trithiocarbonate and some open-chain derivatives are reported.The low energy bands, well separated in the unsaturated compounds, are assigned to lone pair and π type ionizations. The assignment is based on comparison of PE spectra, modified CNDO calculations, and sulfur Κβ emission spectra. The pronounced substituent effects due to which the first ionization potential varies from 8.4 eV to 11.1 eV are discussed.

scholarly journals Photoelectron spectroscopy of reactive intermediates

1988 ◽  
Vol 324 (1578) ◽  
pp. 197-207 ◽  
Keyword(s):  
Transition Metal ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Reactive Intermediates ◽  
Vapour Phase ◽  
Photoelectron Spectra ◽  
Triatomic Molecule ◽  
Recent Developments ◽  
Vanadium Monoxide

Recent developments in the use of photoelectron spectroscopy to study reactive intermediates in the gas phase are reviewed. The information to be derived on low-lying cationic states from such studies is illustrated by considering two diatomic molecules, NCI and PF, and one triatomic molecule, HNO. Also, the use of a transition-metal photoelectron spectrum to interpret the photoelectron spectrum of the corresponding transition-metal oxide is discussed by using the spectra of vanadium and vanadium monoxide as examples. The value of super-heating in high-temperature photoelectron spectroscopy is demonstrated by considering the vapour-phase photoelectron spectra of the monomers and dimers of sodium hydroxide.

ChemInform Abstract: PHOTOELECTRON SPECTRA AND MOLECULAR PROPERTIES. 56. PHOTOELECTRON SPECTRUM OF F THIOFORMALDEHYDE S-OXIDE

1976 ◽  
Vol 7 (36) ◽  
pp. no-no
Author(s):  
ERIC BLOCK ◽  
HANS BOCK ◽  
SHAMSHER MOHMAND ◽  
PAVEL ROSMUS ◽  
BAHMAN SOLOUKI
Keyword(s):  
Photoelectron Spectrum ◽  
Molecular Properties ◽  
Photoelectron Spectra

The Ionizations of C60 in the Gas Phase and in Thin Solid Films.

1990 ◽  
Vol 206 ◽  
Author(s):  
Dennis L. Lichtenberger ◽  
Mark E. Jatcko ◽  
Kenneth W. Nebesny ◽  
Charles D. Ray ◽  
Donald R. Huffman ◽  
...  
Keyword(s):  
Thin Film ◽  
Gas Phase ◽  
Photoelectron Spectrum ◽  
Theoretical Calculations ◽  
Photoelectron Spectra ◽  
Electronic Interactions ◽  
Phase Measurements ◽  
Solid Films ◽  
Vertical Ionization Energy ◽  
Molecular Electronic Structure

ABSTRACTThe high-resolution He I photoelectron spectrum of C60 in the gas phase is reported and compared with the photoelectron spectrum of C60as a thin film prepared by vapor deposition (one to three monolayers) on gold. The spectra show low valence ionization bands that are very sharp and well-separated for a molecule of this size, consistent with the highly symmetric truncated icosahedral structure and theoretical calculations. The total band widths of the valence ionizations from the thin film samples are comparable to those from the gas phase species, showing that the electronic interactions between the molecules and with the surface do not significantly influence these measurements of the molecular electronic structure. The gas phase photoelectron spectra also show vibrational fine structure in the first and second ionization bands with spacings that are consistent with the two totally symmetric vibrational modes of C60. The first vertical ionization energy relative to the vacuum level is determined to be 7.61 ± 0.02 eV from these gas phase measurements.

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