Computational aspects of 19F NMR

Abstract

This review covers most recent advances in computation of 19F NMR chemical shifts and spin – spin coupling constants involving 19F nucleus calculated at different levels of theory. It deals mainly with electronic and stereochemical effects influencing these parameters, with a special emphasis on practical applications of such calculations. For 19F NMR chemical shifts, a good deal of attention is focused on less common solid state studies, in addition to much more popular liquid state data. For spin – spin coupling constants, the main interest is concentrated on the most popular 19F–1H, 19F–13C and 19F–19F couplings providing marked stereochemical behaviour. The bibliography includes 149 references. In memory of Professor Rubén Horacio Contreras, to commemorate his achievements in the field of theoretical and computational 19F NMR.