TD-DFT and GIAO-NMR spectroscopy studies for maltose and (α- and β)-glucose in water solution using S-MC/QM polarization methodology

We investigate the behavior of the spectroscopic properties of (alpha-)beta-glucose and maltose in water solution using the S-MC/QM method. TD-CAM-B3LYP/6-311++G(2d,2p) and TD-B3LYP/6-311++G(2d,2p) electronic transitions show strong dependence with the solute polarization in water, indicating a blue shift of the lambda(water) in comparison with lambda(gas-phase) results. The NMR spectroscopy shows that the inclusion of the polarization effect and solvent medium - treated as point charge - is essential for a more appropriate description of the variation of the magnetic signature of oxygen atoms. Our results show variations up to 16 ppm on the solvent shift for sigma(O-17) values with CAM-B3LYP functional. (C) 2017 Elsevier B.V. All rights reserved.