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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 2
BKCSDE 23(2)
February 20, 2002

Title	Substituent Effects on the Binding Energies of Benzyl Alcohol-H₂O Clusters: Ab initio Study
Author	Doo-Sik Ahn, Sungyul Lee
Keywords	Substituent effect, Binding energies.
Abstract	Computations are presented for the ortho- and para-substituted benzyl alcohol-H₂O 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 effects of substitution on the strength of the hydrogen bond in the clusters. F- and NH₂- substituted clusters are studied to analyze the effects of electron-withdrawing and electron-pushing groups. In para-substituted clusters, the inductive effects are dominant, affecting the binding energies in opposite way depending on whether the hydroxyl group is proton-donating or -accepting. For ortho-substituted clusters, more direct involvement of the substituting group and the resulting geometry change of the hydrogen bond should be invoked to elucidate complicated pattern of the binding energy of the clusters.
Page	262 - 266
Full Text	PDF

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