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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.50A [2011] >
IJC-A Vol.50A(07) [July 2011] >
| 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 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Source: | IJC-A Vol.50A(07) [July 2011]
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