Abstract
In this paper 1H NMR, density functional theory gauge invariant atomic orbital (DFT GIAO) calculation of proton shielding NMR parameters and multi-field, carbon-13 relaxation data for 1,6:3,4-dianhydro-2-O-tosyl-β-d-galactopyranose (1) are reported. From 1H NMR measurements, carried out in three solvents (chloroform, benzene and dimethylosulfoxide), it is apparent that the observed shifting of 1H resonances, among the other factors, is caused by an aromatic ring current effect related to different orientations of the tosyl group with respect to the sugar ring. DFT GIAO calculations are applied for analyzing the changes of 1H shielding parameters in relation to geometry of the compound 1. The relaxation of the quaternary carbons of tosyl group which relax via CSA mechanism is used to establish the mode of local motion. In the complementary approach, employing the 1H chemical shift, dynamic parameters analysis, as well as results from theoretical calculations, the changes of the geometry of 1 in different environments are deduced.
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