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An interpretation of 1H and 13C chemical shifts in substituted benzenes on the basis of M.O. charge densities

✍ Scribed by P. Lazzeretti; F. Taddei

Publisher: John Wiley and Sons
Year: 1971
Tongue: English
Weight: 532 KB
Volume: 3
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1270030304

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✦ Synopsis

Abstract

The results of an MOLCAO calculation on both σ and π 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 ^13^C and ^1^H chemical shifts and the trend of total charge densities for all positions of substituted benzenes.

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