Abstract
Hydrogen-bonded complexes between xylose and water, modelled by xylofuranose…H2O complexes were explored employing ab initio quantum chemical framework. The Moller–Plesset second-order perturbation theory (MP2) in conjugation with aug-cc-pVDZ basis set, is used for investigating the H-bonding interactions. The complete basis set limit interaction energies for α-and β-xylofuranose and xylopyranose water complexes were calculated at MP2 level. It is observed that the addition of water molecule does not change the conformational structure of xylose moieties. Further water is found to interact with xylose mainly through the O atom present in a ring and its neighboring OH group. Energy decomposition analysis by LMO-EDA approach indicates that the electrostatic and exchange interactions are the two largest contributing terms to the total interaction energy for bonding between Xylose and water. The nature of interaction between xylose and water is investigated by means of MP2/CBS interaction energies, energy decomposition analysis, change in vibrational frequencies and electron density critical points. It was found that xylofuranose has more affinity towards water than xylopyranose form.
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