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

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    • 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
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    • Supplementary Material

  • Journal of Chemical Sciences | News

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