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Abstract: Intermolecular interactions between α-, β-glucose, and methacrylic acid (MAA) have been investigated. Twenty-two possible conformations have been optimized at the DFT(B3LYP) level of theory with the 6-31G(d) basis set. The geometrical parameters for the most stable configurations of hydrogen bonding sites in the optimized systems have been determined. The binding energies Δ E bind have been calculated at the MP2/6-311++G(d,p) level of approximation taking into account the basis set superposition error (BSSE) and the zero-point vibrational energies corrections. Results indicate that the most stabilized complexes form hydrogen bonds either through carboxylic and hemiacetal oxygen atoms acting as proton acceptors. Both, α- and β-anomers are studied in the pyranose six-membered ring. In all complexes, the nuclear quadrupole coupling constants (χ) for 17 O nuclei were obtained about 10.0 MHz, while for the 2 H atoms they vary from » 200.0 to » 350.0 kHz.
Template and target information: glucose, α-glucose, β-glucose
Author keywords: Ab initio computations, BSSE, hydrogen bonding interactions, methacrylic acid, Molecularly imprinted polymers, α-,β-glucose