Ab initio molecular orbital calculations of the NMR chemical shieldings for mannose and mannobiose

The ¹³C and ¹H NMR shielding constants for -methylmannose and -methylmannobiose have been calculated using the ab initio gauge-including atomic orbital (GIAO) method to study the conformational dependencies of the NMR chemical shifts of the sugars. The molecular structures were fully optimized using B3LYP/6-31G^* and the NMR shielding constants were calculated at both Hartree–Fock (HF) and density functional (DF) levels of theory with various kinds of basis sets. The values determined using the B3LYP hybrid functional were a little closer to those obtained experimentally than those determined at the HF level. Both, HF and B3LYP with the 6-311+G(2d,p) basis were found to give a very good correlation between the experimental and calculated shielding constants, especially for ¹³C.