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

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.

Damanjit Kaur¹ Shweta Khanna¹

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

Published

November 2014

Manuscript received

11 January 2014

Manuscript revised

27 May 2014

Accepted

29 May 2014

• supp22.doc