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Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O
Abstract
Ab initio LCAO–MO–SCF calculation for H2CO···H2O is carried out with a minimal Slater basis set. The most stable conformation has an O···H distance of 1.89 Å with <C=O···H=− 64° and a stabilization energy of 3.5 kcal/mole, about a half of that for H2O···H2O. Nonlinear and π hydrogen bonds, H2CO···2H2O and the O···H–C hydrogen bond in H2O···HCHO, are also studied. An energy decomposition scheme is proposed and applied to H2CO···H2O and H2O···H2O. In the latter the electrostatic energy 8.0 kcal/mole, the exchange repulsion − 9.9 kcal/mole, the polarization and dispersion energy 0.3 kcal/mole, and the delocalization energy 8.2 kcal/mole are in good agreement with Coulson's estimates.
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Cited by
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Binding Energy, Specificity, and Enzymic Catalysis: The Circe Effect
Jencks, W. P. (1975) · Advances in Enzymology - and Related Areas of Molecular Biology · doi:10.1002/9780470122884.ch4 · Cited by 854
How Chemistry and Physics Meet in the Solid State
Hoffmann, R. (1987) · Angewandte Chemie International Edition in English · doi:10.1002/anie.198708461 · Cited by 671
Pair interaction energy decomposition analysis
Fedorov, D. G., & Kitaura, K. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20496 · Cited by 470
Glendening, E. D., & Streitwieser, A. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466432 · Cited by 466
Metadata
- Authors
- Morokuma, K.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1971-08-01
- Volume
- 55
- Issue
- 3
- Pages
- 1236-1244
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1970900112
- Cited by
- 1,900
- References
- 0
- FWCI
- 9.49
- Type
- journal article
- Language
- en
- Open access
- closed
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- Morokuma, K. (1971). Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O. The Journal of Chemical Physics. https://doi.org/10.1063/1.1676210
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