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A theoretical study of ion-pairing effects on 1H-chemical shifts in negatively charged annulenes

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Vogler,  Helmut
Department of Organic Chemistry, Max Planck Institute for Medical Research, Max Planck Society;

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Citation

Vogler, H. (1985). A theoretical study of ion-pairing effects on 1H-chemical shifts in negatively charged annulenes. Molecular Physics, 55(4), 951-956. doi:10.1080/00268978500101811.


Cite as: https://hdl.handle.net/21.11116/0000-0005-747F-B
Abstract
The 1H-chemical shifts of negatively charged diatropic annulenes are studied by means of a semiempirical procedure. The effect on the proton shifts of the electrostatic and covalent interaction between the π-system of the annulene and the counter-ion is elucidated by explicitely considering the counterions in the calculation of the chemical shifts.