• Bulletin of the Korean Chemical Society
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• 제23권9호
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• pp.1297-1303
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• 2002

Computations are presented for the catechol-$(H_2O)_n$ (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.