Charge Distributions and Chemical Effects. III. A Comparison with PCILO and CNDO/2 Calculations

1973 ◽  
Vol 51 (7) ◽  
pp. 991-996 ◽  
Author(s):  
S. Fliszár ◽  
J. Sygusch
Keyword(s):  
Excellent Agreement ◽  
Qualitative Agreement ◽  
Charge Distributions ◽  
Chemical Effects ◽  
Inductive Effects ◽  
Pcilo Method ◽  
Chemical Character ◽  
Quantitative Chemical

The PCILO charge distributions of a number of alkanes are in excellent agreement with charge distributions derived on the assumption that the inductive effects can be described in a Taft-like manner. This agreement with "quantitative chemical intuition" stresses the strong chemical character of the PCILO method. The CNDO/2 results are only in qualitative agreement with "chemical expectancy" and suffer apparently from the same difficulties as PCILO used with zero C—C and C—H polarities.

Charge distributions and Chemical effects. XII. A unifying concept

1976 ◽  
Vol 54 (18) ◽  
pp. 2839-2846 ◽  
Author(s):  
Sándor Fliszár
Keyword(s):  
Positive Charge ◽  
Recent Literature ◽  
Atomic Charges ◽  
Charge Distributions ◽  
Chemical Effects ◽  
Carbonium Ions ◽  
Inductive Effects ◽  
Definition Of ◽  
C Nmr

Major inconsistencies which are currently acknowledged in discussions involving atomic charges, inductive effects, 13C nmr shifts, and stability of carbonium ions are removed (i) by the use of an appropriate definition of charges and (ii) by the recognition that in alkanes and alkyl carbonium ions any decrease in positive charge at carbon atoms results in a downfield 13C shift. Methyl appears to be less electron withdrawing than hydrogen, and stability of carbonium ions is associated with dispersion of positive charge at the carbonium center, in line with the more traditional views which are repeatedly challenged in recent literature.

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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