ABINITIO CALCULATION OF PHOSPHORUS NMR CHEMICAL-SHIFTS IN THE GAUGE INCLUDING ATOMIC ORBITAL METHOD

Ab initio calculations in the gauge including atomic orbital (GIAO) method are reported for seventeen phosphorus-containing molecules, where a [6s, 5p, 2d] basis has been employed for phosphorus and generally the 6-311G(d, p) basis for other atoms. The isotropic shifts cover a range of over 1200 ppm and show good agreement (on average 20-30 ppm, 2-3% of the shift range) with experimental gas phase data. Although the amount of comparative data is small, the GIAO method compares well with other gauge-including methods.