Ionization Potentials of the Difluoroamino Radical by Photoelectron Spectroscopy and INDO Calculations

1971 ◽  
Vol 54 (5) ◽  
pp. 1872-1873 ◽  
Author(s):  
A. B. Cornford ◽  
D. C. Frost ◽  
F. G. Herring ◽  
C. A. McDowell
Keyword(s):  
Photoelectron Spectroscopy ◽  
Ionization Potentials ◽  
Indo Calculations

Studies of the Carbonyl Group in Some Five-membered Ring Compounds by Photoelectron Spectroscopy

1973 ◽  
Vol 51 (8) ◽  
pp. 1245-1247 ◽  
Author(s):  
A. D. Bain ◽  
D. C. Frost
Keyword(s):  
Carbonyl Group ◽  
Photoelectron Spectroscopy ◽  
Lone Pair ◽  
Membered Ring ◽  
Ionization Potentials ◽  
Ring Compounds ◽  
Indo Calculations ◽  
Molecular Bonding

A study has been made of the ionization potentials (IP) of the carbonyl lone pair orbitals in a series of five-membered carbonyl ring compounds. CNDO/2 and INDO calculations have been performed on these molecules, and correlation of IP shifts with changes in molecular bonding is obtained.

A Discussion on photoelectron spectroscopy - Orderings of π and σ ionization potentials in carbocyclic and heterocyclic aromatic compounds

1970 ◽  
Vol 268 (1184) ◽  
pp. 131-140 ◽  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Aromatic Compounds ◽  
Lone Pair ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Light Sources ◽  
Orbital Energies ◽  
Substituted Pyridines ◽  
Nitrogen Lone Pair ◽  
Electron Correlation Effects

Data on calculated orbital energies and experimentally measured ionization potentials of carbocyclic and heterocyclic aromatic compounds are compared and contrasted. The ordering or orbital energies and ionization potentials do not always seem to parallel one another, probably owing to either electron correlation effects, or to deviations from Koopman’s theorem. The effects on photoelectron spectra of using different light sources and analysers are discussed in relation to their bearing on the orbital orderings of aromatic compounds. The high resolution He 584 A. photoelectron spectrum of pyridine is shown to be open to two interpretations regarding the ordering of the ionization potentials of the π orbitals and the ‘nitrogen lone pair’ (n). One of the interpretations involves the three lowest pyridine ionization potentials being π (9.2 eV), π L (9.5 eV) and n (10.5 eV) whilst the other has the first three ionization potentials being the order π , n, π . The photoelectron spectra of substituted pyridines and diazines are discussed in the light of the two possible explanations for the pyridine spectrum.

Electronic Levels of Methyl Amines by Photoelectron Spectroscopy and an i.n.d.o. Calculation

1971 ◽  
Vol 49 (7) ◽  
pp. 1135-1136 ◽  
Author(s):  
A. B. Cornford ◽  
D. C. Frost ◽  
F. G. Herring ◽  
C. A. McDowell
Keyword(s):  
Binding Energy ◽  
Ionization Potential ◽  
Photoelectron Spectroscopy ◽  
Lone Pair ◽  
Ionization Potentials ◽  
The One ◽  
First Ionization Potential

The ionization potentials of the methyl amines down to 20 eV binding energy, have been determined by photoelectron spectroscopy, and are compared with those predicted by i.n.d.o.-l.c.a.o.-s.c.f. theory. The first ionization potential for each compound refers to the removal of an electron from the lone pair, and is shown to be the one most affected by the inclusion of one center repulsion integrals in the i.n.d.o. calculations.

The ionization potentials of carbon tetrafluoride as determined by photoelectron spectroscopy

1968 ◽  
Vol 2 (8) ◽  
pp. 663-664 ◽  
Author(s):  
D.C. Frost ◽  
F.G. Herring ◽  
C.A. McDowell ◽  
M.R. Mustafa ◽  
J.S. Sandhu
Keyword(s):  
Photoelectron Spectroscopy ◽  
Ionization Potentials ◽  
Carbon Tetrafluoride

A Discussion on photoelectron spectroscopy - Photoelectron studies of boron compounds I. Diborane, borazine and B-trifluoroborazine

1970 ◽  
Vol 268 (1184) ◽  
pp. 97-109 ◽  
Keyword(s):  
Fine Structure ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Energy Separation ◽  
Hydrogen Bridge ◽  
Boron Compounds ◽  
Vertical Ionization Potentials

The photoelectron spectra of diborane, hexadeuterodiborane, borazine and B -trifluoroborazine are presented, and adiabatic and vertical ionization potentials have been measured. The vibrational fine structure observed on some of the diborane bands is shown to be consistent with the forms of the molecular orbitals calculated by rigorous s.c.f. methods. The vertical i.p. of diborane are in better accord with a calculation which predicts a boron-boron bond in addition to the hydrogen bridge than with the calculations which indicate no direct boron-boron interaction. In borazine it is shown that the uppermost orbital is of π type rather than the σ type predicted by calculations, and that the extent of the π bonding, as measured by the energy separation of the π-type orbitals, is about 85 % of that in benzene. The effect of fluorination of borazine, as in benzene, is to stabilize the σ orbitals more than the π orbitals.

High resolution molecular photoelectron spectroscopy II. Water and deuterium oxide

1968 ◽  
Vol 307 (1488) ◽  
pp. 27-36 ◽  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
High Resolution ◽  
Photoelectron Spectroscopy ◽  
Deuterium Oxide ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Bonding Characteristics

Helium 584 Å radiation produces photoeleetron spectra from water and deuterium oxide, which show extensive vibrational fine structure. The results are discussed in terms of the electronic structure of the molecule, and the bonding characteristics of the various molecular orbitals. Water is inferred to have only three configurationally distinct ionization potentials smaller than 21.22 eV.

scholarly journals Thermolysis of 2,2-dimethoxy-5,5-dimethyl- Δ3- 1,3,4- oxadiazoline studied with photoelectron spectroscopy. He(I) photoelectron spectrum of dimethoxycarbene

1998 ◽  
Vol 76 (2) ◽  
pp. 238-240
Author(s):  
H M Muchall ◽  
N H Werstiuk ◽  
B Choudhury ◽  
J Ma ◽  
J Warkentin ◽  
...  
Keyword(s):  
Heat Source ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Ionization Potentials ◽  
Perfect Agreement ◽  
Dimethyl Oxalate ◽  
Orbital Energies ◽  
Vertical Ionization Potentials ◽  
Experimental Values

Gas phase thermolysis of 2,2-dimethoxy-5,5-dimethyl- Δ3-1,3,4-oxadiazoline (1) in an ultraviolet photoelectron spectrometer by means of a CW CO2 laser as directed heat source at 26 W gave a complex PE spectrum that included ionization bands belonging to acetone, tetramethoxyethylene (3), and dimethyl oxalate (4). Subtraction of the spectra of acetone, 3, and 4 from the pyrolysis spectrum of 1 left a simple PE spectrum that is attributed to dimethoxycarbene (2) along with some ethane. ecke3LYP/6-31+G* calculations gave first adiabatic and vertical ionization potentials of 2 as well as orbital energies that are in perfect agreement with experimental values. From the available experimental and calculational data, 2 is assumed to adopt a w conformation.Key words: dimethoxycarbene, 2,2-dimethoxy- Δ3-1,3,4-oxadiazoline, tetramethoxyethylene, He(I) photoelectron spectroscopy, thermolysis.

Ionization potentials of some azoalkanes by photoelectron spectroscopy

Tetrahedron ◽  
1988 ◽  
Vol 44 (22) ◽  
pp. 6811-6814 ◽  
Author(s):  
Paul S. Engel ◽  
Dale B. Gerth ◽  
Dalen E. Keys ◽  
John N. Scholz ◽  
K.K. Houk ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Ionization Potentials
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