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An ab initio study of the proton affinities of some heteroatomic rings: Imidazole, oxazole, and thiazole

✍ Scribed by Shahrzad Kabir; Anne-Marie Sapse

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 317 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120913

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✦ Synopsis

The proton affinities of imidazole, oxazole, and thiazole rings, relevant to the binding of lexitropsins that contain these rings to the minor groove of DNA, are calculated using ab initio (Hartree-Fock) calculations. It is found that the proton affinities decrease in the order imidazole, oxazole, thiazole and that a methyl group substituent increases the proton affinity of imidazole, while a peptidic group decreases it.

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