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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 8
BKCSDE 24(8)
August 20, 2003 

Interplay of the Intramolecular Water Vibrations and Hydrogen Bond in N-Methylacetamide-Water Complexes: Ab Initio Calculation Studies
Joo-Hee Kim, Minhaeng Cho
Hydrogen bond, Peptide vibration, 2D spectroscopy
The correlation between the water and N-methylacetamide (NMA) intramolecular vibrational frequencies and the hydrogen-bond length in a variety of NMA-H2O and NMA-D2O complexes was investigated by carrying out ab initio calculations. As the hydrogen-bond length decreases, the frequencies of bending and stretching modes of the hydrogen-bonding water increases and decreases, respectively, and the amide I and II (III) mode frequencies of the NMA decreases and increases, respectively. In this paper, correlation maps among the amide (I, II, and III) modes of NMA and three intramolecular water modes are thus established, which in turn can be used as guidelines for interpreting two-dimensional vibrational spectra of aqueous NMA solutions.
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