Rapid evaluation of the interaction energies for carbohydrate-containing hydrogen-bonded complexes via the polarizable dipole–dipole interaction model combined with NBO or AM1 charge

摘要: The polarizable dipole–dipole interaction model, which explicitly involves the permanent interaction, van der Waals polarization contribution and covalency has been proposed in our lab for N–H⋯OC C–H⋯OC hydrogen-bonded complexes containing amides peptides. In this paper, model is further developed applied to ribose, deoxyribose, fructose, glucose, maltose sucrose. We regard chemical bonds O–H, C–H C–O sucrose molecules as bond dipoles. magnitude of dipole moment varies according its environment. parameters needed are first determined from training dimers. then a series carbohydrate-containing complexes. calculation results show that not only can produce equilibrium hydrogen distances compared favorably with those produced by MP2/6-31+G(d,p) method energies good agreement yielded high quality counterpoised-corrected MP2/aug-cc-pVTZ method, but much more efficient well, demonstrating reasonable useful.