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    • Hydrogen bonding of formamide, urea, urea monoxide and their thio-analogs with water and homodimers

      Damanjit Kaur Shweta Khanna

      Regular Articles Volume 126 Issue 6 November 2014 pp 1815-1829

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/126/06/1815-1829

    • Keywords

       

      Hydrogen bonding; stabilization energy; AIM; NEDA; NBO.

    • Abstract

       

      Ab initio and DFT methods have been employed to study the hydrogen bonding ability of formamide, urea, urea monoxide, thioformamide, thiourea and thiourea monoxide with one water molecule and the homodimers of the selected molecules. The stabilization energies associated with themonohydrated adducts and homodimers’ formation were evaluated at B3LYP/6-311++G^{\ast\ast}$ and MP2/6-311++G∗∗ levels. The energies were corrected for zero-point vibrational energies and basis set superposition error using counterpoise method. Atoms in molecules study has been carried out in order to characterize the hydrogen bonds through the changes in electron density and laplacian of electron density. A natural energy decomposition and natural bond orbital analysis was performed to understand the nature of hydrogen bonding.

    • Author Affiliations

       

      Damanjit Kaur1 Shweta Khanna1

      1. Department of Chemistry, Guru Nanak Dev University, Amritsar 143 005, India

    • Dates

       
      Published
      November 2014
      Manuscript received
      11 January 2014
      Manuscript revised
      27 May 2014
      Accepted
      29 May 2014

    • Supplementary Material

       

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