Theoretical study on 19F magnetic shielding constants of some metal fluorides

A study is presented of F-19 NMR magnetic shielding constants of MF2 (M = Zn, Cd), beta-PbF2, MF3 (M = Al, Ga, In), AMF(3) (A = K, Rb, Cs, Ba; M = Mg, Ca, Li, Zn, Cd), BaMgF4, BaZnF4 and Ba2ZnF6 using the DFT/GIAO method. The aug-cc-pVTZ basis set was used for the fluorine atom under investigation and LanL2DZ for the remaining fluorine atoms. The 3-21G(2d) basis set was used for the aluminum atom and CRENBL for the other metal atoms. When appropriate cluster models were employed, the theoretical results obtained from the B3LYP/GIAO calculations are in good agreement with experimental measurements and may be better than those obtained from empirical calculations. The correlation coefficient and the slope of the fitting line between our theoretical predictions and the experimental observations are close to unity. Copyright (C) 2003 John Wiley Sons, Ltd.