Assignment of photoelectron spectra of silatranes: first ionization energies and the nature of the dative Si←N contact

2015 ◽  
Vol 17 (39) ◽  
pp. 26225-26237 ◽  
Author(s):  
Valery F. Sidorkin ◽  
Elena F. Belogolova ◽  
Evgeniya P. Doronina
Keyword(s):  
Photoelectron Spectra ◽  
Ionization Energies ◽  
Vertical Ionization Energies

The problematic experimental (8–12 eV) photoelectron spectra of silatranes were theoretically studied and the correlation was found between the first vertical ionization energies, VIEs1, and the various characteristics of the coordination Si←N contact.

A study of the vacuum pyrolysis of 1,2,3-benzotriazines. The Hel ultraviolet photoelectron spectra of benzazete and o-benzyne

1995 ◽  
Vol 73 (1) ◽  
pp. 146-149 ◽  
Author(s):  
Nick Henry Werstiuk ◽  
Chandra Deo Roy ◽  
Jiangong Ma
Keyword(s):  
Heat Source ◽  
Ab Initio ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Ionization Energies ◽  
Vacuum Pyrolysis ◽  
Ab Initio Hf

A CW CO2 laser is used as a directed heat source to carry out the vacuum pyrolysis of 1,2,3-benzo-triazine (1a) and 4-methyl-1,2,3-benzotriazine (1b). We report the first HeI photoelectron (pe) spectrum of benzazete (2a), which correlates with ionization energies calculated with HAM/3 using an equilibrium geometry obtained at the ab initio HF/6-31G** level of the theory. The pe spectrum of o-benzyne (3) obtained in this study correlates with the spectrum published by Zhang and Chen, but not with the spectra reported in two earlier publications. Keywords: 1,2,3-benzotriazines, vacuum pyrolysis, HeI ultraviolet photoelectron spectra, benzazete, benzyne.

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.

DENSITY FUNCTIONAL THEORY STUDY OF THE PHOTOELECTRON SPECTRA OF 5-METHYLTETRAZOLE

2013 ◽  
Vol 12 (01) ◽  
pp. 1250096 ◽  
Author(s):  
DELANO P. CHONG
Keyword(s):  
Density Functional ◽  
Slight Modification ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Core Electron ◽  
Functional Theory ◽  
Electron Ionization Spectrum ◽  
Core Electrons ◽  
Vertical Ionization Energies ◽  
Electron Binding Energies

The molecule 5-methyltetrazole (5MTZ) can exist in two taumeric forms. The vertical ionization energies (VIEs) of both valence and core electrons of both the tautomers are calculated with our established DFT procedures and compared with available experimental data. For the 2H-tautomer, the average absolute deviations (AADs) for the outer-valence VIEs and core-electron binding energies (CEBEs) from experiment are below 0.1 eV, while the AAD for the inner-valence VIEs is much larger at 0.4 eV. For the 1H-tautomer, no observed valence VIEs have been reported and the AAD for the calculated CEBEs is 0.2 eV. The assignment of the experimental core-electron ionization spectrum is confirmed, but our results suggest a slight modification of the assignment of the UV photoelectron spectrum of the 2H-tautomer.

A Simple Correlation of Anodic Peak Potentials of Silylarenes and Their Vertical Ionization Energies

2004 ◽  
Vol 23 (7) ◽  
pp. 1636-1638 ◽  
Author(s):  
Anand Dhiman ◽  
James Y. Becker ◽  
Oliver Minge ◽  
Hubert Schmidbaur ◽  
Thomas Müller
Keyword(s):  
Anodic Peak ◽  
Simple Correlation ◽  
Ionization Energies ◽  
Vertical Ionization Energies
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