• Quantitative investigation on the intermolecular interactions present in 8-(4-ethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione with insight from interaction energies, energy framework, electrostatic potential map and fingerprint analysis

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    • Keywords


      Xanthine derivatives; intermolecular interactions; energy framework analysis; fingerprint plot; electrostatic potential.

    • Abstract


      In this study, we have performed a detailed quantitative analysis of the different intermolecular interactions present in 8-(4-ethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (I). The molecule crystallizes in the P-1 space group with one molecule in the asymmetric unit. The molecule had a layeredcrystal packing wherein the molecular sheets are primarily formed by hydrogen bonds and the stabilization is dominated via the electrostatic energy contribution. This molecular sheet is then interconnected to other similar sheets via different stacking motifs with significant contribution from dispersion energy components

    • Author Affiliations



      1. Crystallography and Crystal Chemistry Laboratory, Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal By-Pass Road, Bhopal 462 066, Madhya Pradesh, India
      2. Defence Research and Development Establishment (DRDE), Gwalior 474 002, Madhya Pradesh, India
    • Dates

  • Journal of Chemical Sciences | News

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      Posted on July 25, 2019

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