ChemInform Abstract: CHARGE DISTRIBUTIONS AND CHEMICAL EFFECTS. XXX. RELATIONSHIPS BETWEEN NUCLEAR R MAGNETIC RESONANCE SHIFTS AND ATOMIC CHARGES

1983 ◽  
Vol 14 (1) ◽  
Author(s):  
S. FLISZAR ◽  
G. CARDINAL ◽  
M.-T. BERALDIN
Keyword(s):  
Magnetic Resonance ◽  
Atomic Charges ◽  
Charge Distributions ◽  
Chemical Effects

Charge distributions and chemical effects. XL. Chemical bonds in benzenoid hydrocarbons

1986 ◽  
Vol 64 (2) ◽  
pp. 404-412 ◽  
Author(s):  
S. Fliszár ◽  
G. Cardinal ◽  
N. A. Baykara
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Atomic Charges ◽  
Chemical Bonds ◽  
Benzenoid Hydrocarbons ◽  
Average Deviation ◽  
Chemical Effects ◽  
Local Charge ◽  
Theoretical Results

Benzenoid hydrocarbons were examined using a bond energy scheme featuring the role of atomic charges. The latter were conveniently deduced from appropriate correlations between theoretical results and 13C nuclear magnetic resonance shifts. Atomization energies calculated in this manner agree with their experimental counterparts to within 0.36 kcal mol-1 (average deviation). It appears that benzenoid hydrocarbons can be efficiently described in terms of local charge density properties. In the absence of any distinctive specific feature characterizing benzenoids, this particular description of chemical bonds ultimately results in a unifying genealogy smoothly relating to one another the various possible types of CC and CH bonds which are formed by sp2 and sp3 carbons.

Charge distributions and chemical effects. XXVI. Relationships between nuclear magnetic resonance shifts and atomic charges for 17O nuclei in ethers and carbonyl compounds

1982 ◽  
Vol 60 (2) ◽  
pp. 106-110 ◽  
Author(s):  
Marie-Thérèse Béraldin ◽  
Edouard Vauthier ◽  
Sándor Fliszár
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Oxygen Atom ◽  
Carbonyl Compounds ◽  
Electronic Charge ◽  
Atomic Charges ◽  
Chemical Effects ◽  
Opposite Trend ◽  
Nuclear Magnetic ◽  
Oxygen Atoms

The 17O nuclear magnetic resonance shifts of dialkylethers are linearly related to the electron populations on the oxygen atoms, in a range covering L ~ 130 ppm, showing that any increase of electronic charge at the oxygen atom is accompanied by a downfield nmr shift. The opposite trend is observed for the oxygen atoms of ketones and aldehydes.

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