Abstract
The effect on the calculated ab initio GIAO
13C,
17O and
1H nuclear shielding parameters from secondary interactions in the gellan polysaccharide chains via intra- and interchain hydrogen bonding and K
+, Na
+ cation binding are investigated. Mulliken population analysis methods are used to quantify the strength of these interactions in terms of the changing molecular electronic structure as a function of basis set quality. The 3-21G, 4-31G, 6-31G, 4-31G∗∗ and 6-31G∗∗ basis sets have been tested in our calculations.