Estimated Adiabatic Ionization Energies for Organic Compounds Using the Gaussian-4 (G4) and W1BD Theoretical Methods

2011 ◽  
Vol 56 (2) ◽  
pp. 350-355 ◽  
Author(s):  
Sierra Rayne ◽  
Kaya Forest
Keyword(s):  
Organic Compounds ◽  
Ionization Energies ◽  
Theoretical Methods

Transmission of Electronic Effects in Substituted Pyridine-N-Oxides Studied by ESCA

1976 ◽  
Vol 31 (7) ◽  
pp. 856-857 ◽  
Author(s):  
G. Distefano ◽  
G. Spunta ◽  
F. P. Colonna ◽  
S. Pignataro
Keyword(s):  
Organic Compounds ◽  
Aromatic Ring ◽  
Solid Phase ◽  
Substituent Effects ◽  
Electronic Effects ◽  
Ionization Energies ◽  
The Subject ◽  
Aromatic Systems ◽  
Reported Data ◽  
Steric Inhibition Of Resonance

Abstract Since the first electron spectroscopic (ESCA) studies dealing with substituents effects upon core ionization energies (I.E.) of organic compounds1, little has been published on the subject. This was probably because the reported data did not always seem very meaningful. The absolute I.E. values obtainable in the solid phase are not very certain and also, the "shake-up" phenomena and the consequent broadening of the bands, which affect the I.E. values2, were not always taken into account. None the less we think that ESCA is a valuable tool for the study of substituent effects, and in particular of the transmission of electronic effects in aromatic systems. Previous work in this area has been published 2,3 , and more specifically an example of steric inhibition of resonance observed by means of ESCA I.E.'s and shake up data was recently reported4. Here we would like to report a further case in which the transmission of electronic effects through an aromatic ring is observed using ESCA.

Sign in / Sign up

Export Citation Format

Share Document