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Title: Study of the glycine amide and water dimer using density functional theory
Authors: Guo, Yongfeng
Keywords: Theoretical chemistry;Density functional calculations;Hydrogen bonds;Glycine amide;Water
Issue Date: Jul-2011
Publisher: NISCAIR-CSIR, India
Abstract: The hydrogen bonding of complexes formed between glycine amide and water molecule has been investigated using density functional theory at 6-311++g(d,p) basis set.  Seven stable stationary points, corresponding to three pairs of mirror-image conformers and one symmetry conformer are observed. Thirteen reasonable geometries on the potential energy hypersurface of glycine amide with water system have been considered with the global minimum being a cyclic double-hydrogen bonded structure. Due to the formation of the hydrogen bond, the force constants of the bond involved in the hydrogen-bonding are reduced and the frequencies are red shifted. At the same time, the increase in the change of the vibrational dipole moments leads to the enhancement of the IR intensities.  The solution phase studies have also been carried out using the Polarized Continuum model at B3LYP/6-311++g(d,p) level for the isolated glycine amide molecule and the hydrogen bonded complexes of glycine amide with water. The results indicate that the more polar the solvent, the more stable is the conformation.
Page(s): 959-969
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.50A(07) [July 2011]

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