S.C.M.O. ?-electron calculations of the spectra and ionization potentials of some methyl substituted benzenes

1967 ◽  
Vol 9 (1) ◽  
pp. 96-98 ◽  
Author(s):  
R. L. Flurry
Keyword(s):  
Ionization Potentials ◽  
Substituted Benzenes

IONIZATION POTENTIALS OF METHYL-SUBSTITUTED BENZENES AND CYCLOPENTADIENES

1964 ◽  
Vol 42 (10) ◽  
pp. 2256-2261 ◽  
Author(s):  
F. Meyer ◽  
A. G. Harrison
Keyword(s):  
Electron Impact ◽  
Experimental Results ◽  
Ionization Potentials ◽  
Orbital Method ◽  
Substituted Benzenes ◽  
Group Orbital

The ionization potentials of a number of methyl-substituted benzenes and cyclopentadienes have been measured by electron impact. The experimental results are compared to calculations based on a group orbital method.

An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes

1976 ◽  
Vol 11 (2) ◽  
pp. 207-211 ◽  
Author(s):  
John M. Behan ◽  
Robert A. W. Johnstone ◽  
T. William Bentley
Keyword(s):  
Ionization Potentials ◽  
Empirical Methods ◽  
Substituted Benzenes

Correlation of Ionization Potentials and the Sums of Substituent Constants for Substituted Benzenes

1973 ◽  
Vol 51 (18) ◽  
pp. 3065-3070 ◽  
Author(s):  
Harry W. Gibson
Keyword(s):  
Ionization Potentials ◽  
Mo Calculations ◽  
Substituted Benzenes ◽  
Substituent Constants ◽  
Occupied Orbital ◽  
Better Than ◽  
Electrostatic Theory

Previously reported experimentally determined ionization potentials of substituted benzenes are well correlated by the sum of the para substituent constants, regardless of the orientation of the substituents. σ+ is better than σ for this purpose. Tri-through hexasubstituted benzenes are also correlated, but the slope and intercept are higher in accord with electrostatic theory. These results in support of recent MO calculations indicate that substituent constants are good measures of the energy of the highest occupied orbital.

Application of the Hammett equation to non-aromatic unsaturated systems. VIII Ionization potentials

1970 ◽  
Vol 48 (11) ◽  
pp. 1748-1753 ◽  
Author(s):  
Marvin Charton
Keyword(s):  
Ionization Potentials ◽  
Hammett Equation ◽  
Substituted Benzenes ◽  
Carbonyl Derivatives ◽  
A Value ◽  
Electrical Effect

Ionization potentials of substituted ethylenes, trans-1-substituted propenes, and several sets of substituted carbonyl derivatives have been correlated with the extended Hammett equation. The electrical effect in the case of the ethylenes and propenes is characterized by a value of ε ≈ 2.0, whereas the carbonyl derivatives show values of ε in the range 0 to 0.4. This difference in the composition of the electrical effect is ascribed to loss of a π electron from the ethylenes and propenes and of an n electron from the carbonyl derivatives. For purposes of comparison, several sets of ionization potentials of substituted benzenes were also correlated with the extended Hammett equation. Values of ε ranged from 1 to 3; thus the substituted benzenes are comparable in their behavior to the ethylenes and propenes.

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