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      https://www.ias.ac.in/article/fulltext/jcsc/121/05/0839-0848

    • Keywords

       

      Hydrogen bonding; water clusters; spiro-cyclic; atoms-in-molecules.

    • Abstract

       

      The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been investigated at different levels of theory. Although there exist minima lower in energy than these spiro-cyclic clusters, calculations at the Hartree-Fock level, density functional theory using B3LYP parametrization and second order Møller-Plesset perturbation theory using 6-31G and 6-311++G∗∗ basis sets show that they are stable in their own right. Vibrational frequency calculations and atoms-inmolecules analysis of the electron density map confirm the robustness of these hydrogen bonded clusters.

    • Author Affiliations

       

      M Elango1 V Subramanian1 N Sathyamurthy2 3

      1. Chemical Laboratory, Central Leather Research Institute, Council of Scientific and Industrial Research, Adyar, Chennai 600 020
      2. Indian Institute of Science Education and Research (IISER), Mohali, Sector 26, Chandigarh 160 019
      3. Honorary Professor, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064
    • Dates

       
  • Journal of Chemical Sciences | News

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