Charge distributions and chemical effects. 11. Charge dependence of carbon-13 chemical shifts in adamantane and related six-membered polycyclic molecules

1976 ◽  
Vol 98 (16) ◽  
pp. 4749-4754 ◽  
Author(s):  
G. Kean ◽  
D. Gravel ◽  
S. Fliszar
Keyword(s):  
Chemical Shifts ◽  
Charge Distributions ◽  
Chemical Effects ◽  
Charge Dependence

Charge Distributions and Chemical Effects. IX. On the Charge Dependence of C-13 Chemical Shifts in Alkylcyclohexanes and Cyclopropane

1975 ◽  
Vol 53 (16) ◽  
pp. 2400-2405 ◽  
Author(s):  
Réal Roberge ◽  
Sándor Fliszár
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
Significant Extent ◽  
Charge Distributions ◽  
Chemical Effects ◽  
Charge Dependence ◽  
Net Charges ◽  
The Relationship

The analysis of ab initio charge distributions in cyclohexane and selected methylcyclohexanes indicates that no effect other than that described by the relationship δC = −237.1 qC + 242.64 between C-13 chemical shifts and C net charges (as determined for the alkanes) contributes to any significant extent to the shielding of the carbon atoms. This is no longer true for cyclopropane.

Charge Distributions and Chemical Effects. VIII. Ionization Potentials of Normal and Branched Alkanes

1974 ◽  
Vol 52 (22) ◽  
pp. 3799-3802 ◽  
Author(s):  
Hervé Henry ◽  
Sándor Fliszár
Keyword(s):  
Standard Error ◽  
Chemical Shifts ◽  
Binding Energies ◽  
Ionization Potentials ◽  
Electron Population ◽  
Charge Distributions ◽  
Chemical Effects ◽  
Branched Alkanes ◽  
Net Charges

The comparison of adiabatic ionization potentials of normal and branched alkanes with carbon net charges indicates a lowering of the i.p.'s with increasing electron population of the electron-richest pair of bonded C—C atoms in the molecules. In terms of "inductive charges", it is found that n = −4.4083, i.e., precisely the same ordering of charges previously determined from l3C n.m.r. shifts. The relative C charges can thus be calculated from 13C chemical shifts and used in the equation [Formula: see text], where [Formula: see text] one half the sum of charge on the pair of electron-richest bonded C atoms, to give i.p.'s with a standard error of 0.044 eV. The relevance of these charges with respect to carbon 1s binding energies is discussed.

Charge distributions and chemical effects

1980 ◽  
Vol 68 ◽  
pp. 227-234 ◽  
Author(s):  
A.E. Foti ◽  
V.H. Smith ◽  
S. Fliszár
Keyword(s):  
Charge Distributions ◽  
Chemical Effects
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