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Cited by 1,008

The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.

Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?

Gu, Yanliang, Kar, Tapas, Scheiner, Steve·1999·Journal of the American Chemical Society
DOI 10.1021/ja991795g
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Abstract

Ab initio calculations are used to analyze the CH···O interaction between F n H 3 - n CH as proton donor and H 2 O, CH 3 OH, and H 2 CO as acceptor. The interaction is quite weak with CH 4 as donor but is enhanced by 1 kcal/mol with each F added to the donor. The CH···O interaction behaves very much like a conventional OH···O H-bond in most respects, including shifts in electron density that accompany the formation of the bond and the magnitudes of the various components of the interaction energy. The two sorts of H-bonds also gravitate toward a similar equilibrium geometry and are comparably sensitive to deformations from that structure. In a quantitative sense, while both CH···O and OH···O prefer a linear configuration, the former is somewhat more easily bent and is less sensitive to stretches from its equilibrium H-bond length. Whereas the OH bond has been shown to stretch and undergo a red shift in its vibrational frequency upon formation of a H-bond, the CH bond of the molecules studied here follows the opposite trend, a contraction and a blue shift. Analysis demonstrates that this opposite pattern is not due to any fundamental distinction between the two interactions, since the same sets of forces are acting on both. It is concluded that the CH···O interaction can, indeed, be categorized as a true H-bond.

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Metadata

Authors
Gu, Y., Kar, T., & Scheiner, S.
Venue
Journal of the American Chemical Society
Publisher
American Chemical Society (ACS)
Published
1999-09-25
Volume
121
Issue
40
Pages
9411-9422
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
DOI
10.1021/ja991795g
OpenAlex
W2039735251
Cited by
1,008
References
30
FWCI
32.60
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.