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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 6
BKCSDE 26(6)
June 20, 2005 

Computational Study of Proline - Water Cluster
Kyung-Min Lee, Sung-Woo Park, In-Sun Jeon, Bo-Ra Lee, Doo-Sik Ahn, Sungyul Lee*
Proline, Water, Cluster
Calculations are presented for the structures of various conformers of the bare proline and proline ? (H2O) 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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