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KMID : 1059519940380010021
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Journal of the Korean Chemical Society
1994 Volume.38 No. 1 p.21 ~ p.25
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Theoretical Study for the Substituent Effect on Proton Affinity of Imidazoles
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Lee Hyun-Mee
Lee Gap-Ryong
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Abstract
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The proton affinities of substituted imidazoles, relevant to the binding of lexitropsins that contain imidazole ring to the base pair (G-C sequence) of minor groove of DNA, are studied with the aid of EHT calculations. It is shown that proton affinity of imidazole substituted at position α to the basic nitrogen is slightly larger than that of imidazole substituted at N for the methylimidazole. Proton affinities of N-substituted imidazoles are found to be larger than those of imidazoles substituted at position α for a selected set of the other derivatives. As predicted the proton affinity increases when electron-donating group is attached at position N of imidazole.
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