Characterization of C-H-O hydrogen bonds on the basis of the charge density

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    It is shown that the total charge density is a valid source to confirm hydrogen bonding without invoking a reference charge density. A set of criteria are proposed based on the theory of "atoms in molecules" to establish hydrogen bonding, even for multiple interactions involving C-H⋯O hydrogen bonds. These criteria are applied to several van der Waals complexes. Finally a bifurcated intramolecular C-H⋯O hydrogen bond is predicted in the anti-AIDS drug AZT, which may highlight a crucial feature of the biological activity of a whole class of anti-AIDS drugs. © 1995 American Chemical Society.
    Original languageEnglish
    Pages (from-to)9747-9754
    Number of pages7
    JournalJournal of Physical Chemistry
    Issue number24
    Publication statusPublished - 1995


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