In this contribution DFT calculations were performed for a series of compounds of the type MPhxLy(CF3)zCF3, (where M= Pb, Sn, Ge; L= Cl, OAc; x+y+z= 3). The quantum chemical calculation of group electronegativities, hardness and softness of these compounds were carried out and these values compared with 19F NMR spectroscopy data. A good correlation between NMR spectroscopy data and groupelectronegativities and hardness was found.All the calculations were performed using the B3PW91 functional together with the LanL2DZ basis set.