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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 9
BKCSDE 23(9)
September 20, 2002 

 
Title
Computational Study of Catechol-(H2O)n (n = 1-3) Clusters
Author
Sang-Hee Jang, Sung-Woo Park, Joo-Hye Kang, Sungyul Lee
Keywords
Catechol, Cluster, Hydrogen bond, Binding energy
Abstract
Computations are presented for the catechol-(H2O)n (n = 1-3) clusters. A variety of conformers are predicted,and their relative energies are compared. Binding energies of the clusters are computed, and detailed analysis is presented on the harmonic frequencies of stretching modes involving the hydrogen bonding in the clusters, comparing with the experimental observations.
Page
1297 - 1303
Full Text
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