Struct. Chem. 3, 187-202 (1998)


Ab initio (GIAO) calculations of absolute shieldings for representative compounds containing 1(2) H, 6(7) Li, 11B, 13C, 14(15) N, 17O, 19F, 29Si, 31P, 33S and 35Cl nuclei

Two kinds of ab initio calculations (B3LYP and HF) using the GIAO approach have been carried out for fifteen H, three Li, three B, eleven C, seven N, nine O, four F, three Si, four P, six S and five Cl containing derivatives. The calculated absolute nuclear shieldings have been compared with experimental absolute values (either measured or estimated from relative chemical shifts) when available or with relative chemical shifts (11B, 35Cl). The correlations range from good to excellent and only three compounds (PN, P2H2, SO2) deviate significantly.