The effect of intra-molecular electric fields on molecular ionization potentials

1969 ◽  
Vol 17 (1) ◽  
pp. 49-56 ◽  
Author(s):  
K. Gregson ◽  
G.G. Hall
Keyword(s):  
Electric Fields ◽  
Ionization Potentials ◽  
Molecular Ionization

Correlations of substituent effects on proton and fluorine chemical shifts with inverse ionization potentials

1967 ◽  
Vol 45 (24) ◽  
pp. 3143-3151 ◽  
Author(s):  
T. Schaefer ◽  
F. Hruska ◽  
H. M. Hutton
Keyword(s):  
Electric Fields ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Group Iv ◽  
The Other ◽  
Ionization Potentials ◽  
Time Dependent ◽  
Practical Application ◽  
Methyl Proton ◽  
Proton Chemical Shifts

The fluorine and proton chemical shifts in some geminally disubstituted vinylidene fluorides and ethylenes are discussed. For these compounds, at least, there are difficulties with an interpretation based on intramolecular time-dependent electric fields. On the other hand, the shifts correlate with the inverse ionization potentials of the substituents, indicating a paramagnetic effect arising from the second term in Ramsey's expression. It is suggested that the effect operates via the bonds and not across space. Methyl proton shifts in a series of substituted methyl compounds of group IV, V, and VI elements show similar correlations. A practical application of the correlation to spectral analysis problems is given.

Inductive Effects on Molecular Ionization Potentials, XVIII Alkylpyridines and Alkylthiophenes. Molecular Orbital Calculations on Alkylbenzenes and Alkylpyridines

1977 ◽  
Vol 32 (10) ◽  
pp. 1160-1164 ◽  
Author(s):  
Cyril Párkányi ◽  
Leonard S. Levitt
Keyword(s):  
Molecular Orbital ◽  
Linear Correlation ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Molecular Orbital Calculations ◽  
Alkyl Groups ◽  
Inductive Effects ◽  
Substituent Constants ◽  
Linear Correlations ◽  
Molecular Ionization

Models of alkylbenzenes were treated by the HMO and SCF—MO methods and excellent linear correlations were found between the experimental ionization potentials, EI, and the energies of the highest occupied π-molecular orbitals calculated by the above-mentioned methods. A similar linear correlation was obtained for a group of methylpyridines. Also, the experimental ionization potentials of methylpyridines and alkylthiophenes have been linearly correlated with the sum of TAFT'S inductive substituent constants, ΣσI of the alkyl groups.

Influence of a quark on molecular ionization potentials

1978 ◽  
Vol 18 (4) ◽  
pp. 1325-1326 ◽  
Author(s):  
J. Koller ◽  
B. Borštnik ◽  
A. Ažman
Keyword(s):  
Ionization Potentials ◽  
Molecular Ionization

Alkyl Inductive Effects on Molecular Ionization Potentials. XIV. Amides

1975 ◽  
Vol 13 (1) ◽  
pp. 69-72 ◽  
Author(s):  
H. F. Widing ◽  
B. W. Levitt ◽  
L. S. Levitt
Keyword(s):  
Ionization Potentials ◽  
Inductive Effects ◽  
Molecular Ionization
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