THEORY OF NMR CHEMICAL SHIFTS IN AROMATIC FLUORINE COMPOUNDS
Publisher:
Ohio State UniversityAbstract:
Ramsey’s equation for the NMR screening constant is analyzed using an ASMO ground state wave function. It is shown that for aromatic fluorine compounds only the charge density at the fluorine atom and in the carbon-fluorine bund contribute significantly to the screening constant. Using the assumption that the important changes upon substitution in the meta or para positions occur in the \emph{pi}-electron system, the chemical shift is derived to be a linear function of the changes in the fluorine \emph{pi}-electron charge density and in the carbon-fluorine \emph{pi}-electron bond order. The fluorine \emph{pi} charge density term is controlled by the fluorine \emph{sigma} charge density and the carbon-fluorine \emph{sigma} bond orders; the \emph{pi} bond order term is controlled by the fluorine \emph{sigma} charge density.
Description:
Author Institution: Chemistry Department, Whitmore Laboratory, The Pennsylvania State University
Type:
articleOther Identifiers:
1961-G-5Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.