Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Density Functional Theory Study of Acetonitrile -Water Clusters: Structures and Infrared Frequency Shifts

  • Ahn, Doo-Sik (College of Environmental Science and Applied Chemistry (BK21), Kyunghee University) ;
  • Lee, Sung-Yul (College of Environmental Science and Applied Chemistry (BK21), Kyunghee University)
  • Published : 2007.05.20
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Abstract

We present calculations for the acetonitrile - water clusters to examine the nature of interactions in the mixed clusters. We calculate conformers of various composition, either of σ -type (-OH and -CN binding linearly) or π -type (-OH and -CN interacting perpendicularly) structures for the acetonitrile - water clusters. We predict that the IR frequency of the proton-accepting C≡N stretching mode red-shifts in the σ -type clusters and blueshifts in π -type conformers, whereas the proton-donating ?OH stretching frequency red-shifts in all cases. We find that this intriguing pattern also applies to the acetonitrile - water clusters of various molar ratio.

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References

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