Using DFT with B3LYP functional and Onsager's reaction field model, optimized geometries of glucose molecules hydrogen bonding to n water molecules were obtained. When eight or nine water molecules were taken into account, the numbers of glucose-water intermolecular hydrogen bonds were roughly consistent with the results of CPMD simulations.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry