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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 8
BKCSDE 25(8)
August 20, 2004 

Computational Study of Hydrogen Bonding in Phenol-acetonitrile-water Clusters
Doo-Sik Ahn, Sungyul Lee*, Won Jo Cheong
Hydrogen bonding, Mixed cluster
Calculations are presented for phenol ? acetonitrile - (water)n (n = 1-3) clusters. We examine the nature of interactions in the mixed clusters by calculating and comparing the structures, relative energies and harmonic frequencies of isomers with different type of hydrogen bonding. The conformers exhibit quite different patterns in the shifts of the CN and OH stretching frequencies, depending on the type of hydrogen bonding. Cyclic hydrogen bonding among the water molecule(s), acetonitrile and phenolic OH proves very important in determining the relative stability. It is also shown that acetonitrile tends to bind to the OH group of phenol in low energy conformers.
1161 - 1164
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