Ab initio calculation of phosphorus NMR chemical shifts in the gauge including atomic orbital method

Abstract

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.