13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study

In this work we present a systematic, theoretical investigation of the 13C NMR chemical shifts for several mono-, di- and trisaccharides in solid state. The have been calculated using density functional theory (DFT) together with gauge including projector augmented wave (GIPAW) method as implemented CASTEP program. We studied changes particular due to formation one or two glycosidic linkages crystal water. largest changes, up 14 ppm, are observed between mono- disaccharides typically linkage atoms, but not all cases. An analysis bond angles at displays no direct correlation them. Somewhat smaller range 2 5 ppm when single water molecules close some atoms. Relating carbon atoms closest distance them does, however, lead simple relation