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

Oliveira, Leonardo Bruno Assis; Oliveira, Guilherme Colherinhas de

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

Data

2017

Autores

Oliveira, Leonardo Bruno Assis

Oliveira, Guilherme Colherinhas de

Resumo

We investigate the behavior of the spectroscopic properties of (α-)β-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 λwater in comparison with λgas–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 σ(17O) values with CAM-B3LYP functional.

Palavras-chave

Electronic transitions, Nuclear magnetic resonance, S-MC/QM, TD-DFT, GIAO-NMR

Citação

OLIVEIRA, Leonardo B. A.; COLHERINHAS, G. TD-DFT and GIAO-NMR spectroscopy studies for maltose and (α- and β)-glucose in water solution using S-MC/QM polarization methodology. Journal of Molecular Liquids, Amsterdam, v. 237, p. 295-303, 2017. DOI: 10.1016/j.molliq.2017.04.108. Disponível em: https://www.sciencedirect.com/science/article/pii/S016773221730082X. Acesso em: 15 set. 2023.