Etude théorique des déplacements chimiques du phosphore en RMN

Phosphorus chemical shifts have been evaluated by means of the perturbation theory using CNDO/S wave functions in phosphine, phosphite, phosphonate and phosphate derivatives. The necessity of introducing 3d orbitals of phosphorus and of using Z_eff3d as an adjustable parameter for each family of compounds is shown. Calculated values agree with experimental ones.