Nuclear motion effects on the 13C, 19F and 1H shielding in methyl fluoride

The 19F , 13C and 1H shielding in methyl fluoride and its deuterated isotopomers has been calculated from ab initio shielding surfaces for selected temperatures. In each case it is the stretching which contributes most to the nuclear motion corrections which total −9.425 ppm for the 19F shielding, −4.558 ppm for the 13C shielding and −0.601 ppm for the proton shielding. However, some second-order stretching and bending contributions are significant. The deuterium induced isotope shifts are substantial and should be easily measurable. There is a predicted nonadditivity in the 19F and 13C isotope shifts which can be traced to two of the bending contributions.