Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Computational Study of Proline - Water Cluster

  • Lee, Kyung-Min (College of Environmental Science and Applied Chemistry (BK21), Kyunghee University) ;
  • Park, Sung-Woo (College of Environmental Science and Applied Chemistry (BK21), Kyunghee University) ;
  • Jeon, In-Sun (College of Environmental Science and Applied Chemistry (BK21), Kyunghee University) ;
  • Lee, Bo-Ra (College of Environmental Science and Applied Chemistry (BK21), Kyunghee University) ;
  • 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 : 2005.06.20
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Abstract

Calculations are presented for the structures of various conformers of the bare proline and proline –($H_2O$) cluster. The effects of hydrogen bonding with a water molecule on the relative stability of the low energy conformers of proline are examined. Microsolvation by a water molecule is predicted to affect the relative stability, structures and the infrared frequencies of the conformers to a large degree.

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References

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