A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)

2017 ◽  
Vol 679 ◽  
pp. 15-20
Author(s):  
Marcin Dampc ◽  
Brygida Mielewska ◽  
Michele R.F. Siggel-King ◽  
George C. King ◽  
Mariusz Zubek
Keyword(s):  
Energy Region ◽  
Photoelectron Spectra ◽  
Outer Valence

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.

Variable-Temperature Ultraviolet Photoelectron-Spectroscopy of the Keto-Enol Tautomers of Pentane-2,4-Dione

1987 ◽  
Vol 40 (3) ◽  
pp. 599 ◽  
Author(s):  
NS Hush ◽  
MK Livett ◽  
JB Peel ◽  
GD Willett
Keyword(s):  
Photoelectron Spectroscopy ◽  
Energy Region ◽  
Variable Temperature ◽  
Photoelectron Spectra ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Molecular Orbital Calculations ◽  
Electronic Relaxation ◽  
Relaxation Effects ◽  
Enol Tautomer ◽  
Scf Calculations

The HeI photoelectron spectra of pentane-2,4-dione measured at various temperatures have been subjected to a spectrum-stripping technique to enable isolation of the complete HeI photoelectron spectra of the keto and enol tautomers. The resulting spectrum-stripping coefficients allow evaluation of the enolization equilibrium constant at each temperature and subsequently the enthalpy of enolization. Interpretation of the photoelectron spectra is achieved with the use of ab initio molecular orbital calculations. Photoionization of non-bonding oxygen, and π -type electrons, contribute to the low ionization energy region of the spectrum, with a πCC < no- <πCO ordering for the enol tautpmer , and no- < no+ < πCO+ for the keto tautomer . Because of different electronic relaxation effects, ∆SCF calculations are required to predict correctly the observed πCC/no- spacing for the enol tautomer.

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 Formation of photoelectron spectra of alloys niobium-molybdenum-zirconium

2021 ◽  
Vol 264 ◽  
pp. 05036
Author(s):  
Yokub Ergashov ◽  
Burkhon Donaev ◽  
Sherzod Khudainazarov ◽  
Jakhongir Normuminov
Keyword(s):  
Energy Distribution ◽  
Photon Energy ◽  
Energy Region ◽  
Zirconium Alloys ◽  
Low Energy ◽  
Photoelectron Spectra ◽  
Photoelectron Emission ◽  
Before And After

Crystals of niobium and its alloys obtained by low-energy implantation of molybdenum and zirconium ions were studied in a multi-functional installation. The energy distribution curves of N (E) photoelectrons before and after heating niobium – molybdenum – zirconium alloys were studied. The contribution of surface zones formed by molybdenum and zirconium atoms to photoelectron emission in the photon energy region of 8–10 eV was analyzed.

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