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Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density
Abstract
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.
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Citations
Cited by
Defining the hydrogen bond: An account (IUPAC Technical Report)
Arunan, E., Desiraju, G. R., Klein, R. A., Sadlej, J., Scheiner, S., Alkorta, I., Clary, D. C., Crabtree, R. H., Dannenberg, J. J., Hobza, P., et al. (2011) · Pure and Applied Chemistry · doi:10.1351/pac-rep-10-01-01 · Cited by 1,021
Hydrogen bonding in ionic liquids
Hunt, P. A., Ashworth, C. R., & Matthews, R. P. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00278d · Cited by 836
Doubly ionic hydrogen bond interactions within the choline chloride–urea deep eutectic solvent
Ashworth, C. R., Matthews, R. P., Welton, T., & Hunt, P. A. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp02815b · Cited by 404
Liang, Y., Liu, S., Xia, Y., Li, Y., & Yu, Z. (2008) · Chemistry – A European Journal · doi:10.1002/chem.200701725 · Cited by 369
Altamash, T., Nasser, M. S., Elhamarnah, Y., Magzoub, M., Ullah, R., Anaya, B., Aparicio, S., & Atilhan, M. (2017) · ChemistrySelect · doi:10.1002/slct.201701223 · Cited by 74
Metadata
- Authors
- Koch, U., & Popelier, P. L. A.
- Venue
- The Journal of Physical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1995-06
- Volume
- 99
- Issue
- 24
- Pages
- 9747-9754
- ISSN
- 0022-3654 (ISSN-L)
- 1541-5740
- OpenAlex
- W1969169061
- Cited by
- 3,172
- References
- 0
- FWCI
- 7.65
- Type
- journal article
- Language
- en
- Open access
- closed
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- Koch, U., & Popelier, P. L. A. (1995). Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density. The Journal of Physical Chemistry. https://doi.org/10.1021/j100024a016
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