Substituent effects on imidazole basicity and photoelectron spectroscopy determined ionization energies

1979 ◽  
Vol 44 (13) ◽  
pp. 2093-2097 ◽  
Author(s):  
Brian G. Ramsey
Keyword(s):  
Photoelectron Spectroscopy ◽  
Substituent Effects ◽  
Ionization Energies

scholarly journals Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

2020 ◽  
Vol 22 (5) ◽  
pp. 2693-2703 ◽  
Author(s):  
Marta L. Vidal ◽  
Anna I. Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Photoelectron Spectroscopy ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Ionization Energies ◽  
X Ray

Ionization energies and Dyson orbitals within frozen-core core–valence separated equation-of-motion coupled cluster singles and doubles (fc-CVS-EOM-CCSD) enable efficient and reliable calculations of standard XPS and of UV-pump/XPS probe spectra.

Photoelectron Spectroscopy of Heterocycles. Phenyloxiranes

1984 ◽  
Vol 39 (12) ◽  
pp. 1230-1234 ◽  
Author(s):  
H. Güsten ◽  
L. Klasinc ◽  
I. Novak ◽  
M. Sanjek
Keyword(s):  
Double Bond ◽  
Ethylene Oxide ◽  
Photoelectron Spectroscopy ◽  
Lone Pair ◽  
Photoelectron Spectra ◽  
Ionization Energies ◽  
Perpendicular Orientation ◽  
Trans Stilbene ◽  
Oxygen Lone Pair

The Hel photoelectron spectra of 2-phenyloxirane, 2,2-diphenyloxirane, trans-2.3-diphenyloxirane, 2,2,3-triphenyloxirane, and 2,2,3,3-tetraphenyloxirane are reported. Comparison with the spectra of ethylene oxide (oxirane), benzene, and the following phenylethenes-styrene (1). I,1-diphenylethene (2), cis-stilbene (3), trans-stilbene (4), triphenylethene (5), and tetraphenylethene (6) - allowed to assign the lower ionization energies of the phenyloxiranes. Splitting of the lowest energy benzene π-orbitals is qualitatively the same in both classes of compounds. Because of the perpendicular orientation of the oxygen lone-pair in comparison to the π-electrons of the ethylene double bond this splitting is considerably smaller in phenyloxiranes.

Photoelectron Spectroscopy of Heterocycles. Fluorene Analogues

1978 ◽  
Vol 33 (9) ◽  
pp. 1006-1012 ◽  
Author(s):  
B. Ruščić ◽  
B. Kovač ◽  
L. Klasinc ◽  
H. Güsten
Keyword(s):  
Linear Correlation ◽  
Photoelectron Spectroscopy ◽  
Energy Levels ◽  
Photoelectron Spectra ◽  
Orbital Interaction ◽  
Ionization Energies

The He(I) photoelectron spectra of fluorene and its analogues, biphenyl, dibenzofuran, carbazole, dibenzothiophene, and phenanthrene were measured and analyzed. The assignment of the π-electron ionizations using orbital interaction and symmetry arguments for the constituent parts of the molecules indicates that the energy levels of the fluorene analogues can be reproduced within a few percent of error. A close linear correlation between the π-ionization energies and the eigenvalues of the corresponding HMO-orbitals is obtained as well.

scholarly journals Vertical vs. adiabatic ionization energies in solution and gas-phase: probing ionization-induced reorganization in conformationally-mobile bichromophoric actuators using photoelectron spectroscopy, electrochemistry and theory

2018 ◽  
Vol 20 (40) ◽  
pp. 25615-25622
Author(s):  
Maxim V. Ivanov ◽  
Denan Wang ◽  
Depeng Zhang ◽  
Rajendra Rathore ◽  
Scott A. Reid
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Ionization Energies ◽  
Covalently Linked

Ionization-induced structural and conformational reorganization is probed in various π-stacked dimers and covalently linked bichromophores.

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