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    • Understanding the interactions between hydrogen-bonded complexes of xylose and water: Quantum Chemical Investigation

      AMOL R KOLI SACHIN D YEOLE

      Volume 132 Published: 6 February 2020 Article ID 0035

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/132/0035

    • Keywords

       

      Xylofuranose; xylopyranose; EDA; frequency; critical point

    • Abstract

       

      Hydrogen-bonded complexes between xylose and water, modelled by xylofuranose…H2O complexes were explored employing ab initio quantum chemical framework. The Møller–Plesset secondorder 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 a-and b-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 interactwith 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

    • Author Affiliations

       

      AMOL R KOLI SACHIN D YEOLE1

      1. Department of Chemistry, Bhusawal Arts, Science and P. O. Nahata Commerce College, Bhusawal, Maharashtra 425201, India

    • Dates

       
      Published
      6 February 2020
      Manuscript received
      21 August 2019
      Manuscript revised
      22 October 2019
      Accepted
      23 October 2019

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