The results of an MOLCAO calculation on both and electron systems of several substituted benzenes are reported. The charge densities obtained reproduce the dipole moments of the molecules examined, provided that substituents with strong mesomeric effects are not present. It is shown that there is a satisfactory agreement between 13C and 1H chemical shifts and the trend of total charge densities for all positions of substituted benzenes.
An interpretation of 1H and 13C chemical shifts in substituted benzenes on the basis of M.O. charge densities / Lazzeretti, Paolo; F., Taddei. - In: ORGANIC MAGNETIC RESONANCE. - ISSN 0030-4921. - STAMPA. - 3:(1971), pp. 283-291.
An interpretation of 1H and 13C chemical shifts in substituted benzenes on the basis of M.O. charge densities
LAZZERETTI, Paolo;
1971
Abstract
The results of an MOLCAO calculation on both and electron systems of several substituted benzenes are reported. The charge densities obtained reproduce the dipole moments of the molecules examined, provided that substituents with strong mesomeric effects are not present. It is shown that there is a satisfactory agreement between 13C and 1H chemical shifts and the trend of total charge densities for all positions of substituted benzenes.
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