Correlating phosphorus core binding energies, phosphorus lone pair ionization potentials, and proton affinities of tervalent phosphorus compounds

1980 ◽  
Vol 102 (8) ◽  
pp. 2631-2636 ◽  
Author(s):  
T. H. Lee ◽  
W. L. Jolly ◽  
A. A. Bakke ◽  
R. Weiss ◽  
J. G. Verkade
Keyword(s):  
Lone Pair ◽  
Binding Energies ◽  
Ionization Potentials ◽  
Phosphorus Compounds ◽  
Proton Affinities ◽  
Pair Ionization

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.

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