London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact
Sören Rösel
1
,
Henrik Quanz
1
,
Christian Logemann
2
,
Jonathan D. Becker
2
,
Estelle Mossou
3, 4
,
Laura Cañadillas-Delgado
3, 5
,
Eike Caldeweyher
6
,
Stefan Grimme
6
,
5
Centro Universitario de la Defensa de Zaragoza, Ctra Huesca s/n, 50090 Zaragoza, Spain
|
Publication type: Journal Article
Publication date: 2017-05-23
scimago Q1
wos Q1
SJR: 5.554
CiteScore: 22.5
Impact factor: 15.6
ISSN: 00027863, 15205126
PubMed ID:
28502175
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Abstract
Neutron diffraction of tri(3,5-tert-butylphenyl)methane at 20 K reveals an intermolecular C-H···H-C distance of only 1.566(5) Å, which is the shortest reported to date. The compound crystallizes as a C3-symmetric dimer in an unusual head-to-head fashion. Quantum chemical computations of the solid state at the HSE-3c level of theory reproduce the structure and the close contact well (1.555 Å at 0 K) and emphasize the significance of packing effects; the gas-phase dimer structure at the same level shows a 1.634 Å C-H···H-C distance. Intermolecular London dispersion interactions between contacting tert-butyl substituents surrounding the central contact deliver the decisive energetic contributions to enable this remarkable bonding situation.
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137
Total citations:
137
Citations from 2024:
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(16.79%)
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Rösel S. et al. London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact // Journal of the American Chemical Society. 2017. Vol. 139. No. 22. pp. 7428-7431.
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Rösel S., Quanz H., Logemann C., Becker J. D., Mossou E., Cañadillas-Delgado L., Caldeweyher E., Grimme S., Schreiner P. R. London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact // Journal of the American Chemical Society. 2017. Vol. 139. No. 22. pp. 7428-7431.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/jacs.7b01879
UR - https://doi.org/10.1021/jacs.7b01879
TI - London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact
T2 - Journal of the American Chemical Society
AU - Rösel, Sören
AU - Quanz, Henrik
AU - Logemann, Christian
AU - Becker, Jonathan D.
AU - Mossou, Estelle
AU - Cañadillas-Delgado, Laura
AU - Caldeweyher, Eike
AU - Grimme, Stefan
AU - Schreiner, Peter R.
PY - 2017
DA - 2017/05/23
PB - American Chemical Society (ACS)
SP - 7428-7431
IS - 22
VL - 139
PMID - 28502175
SN - 0002-7863
SN - 1520-5126
ER -
Cite this
BibTex (up to 50 authors)
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@article{2017_Rösel,
author = {Sören Rösel and Henrik Quanz and Christian Logemann and Jonathan D. Becker and Estelle Mossou and Laura Cañadillas-Delgado and Eike Caldeweyher and Stefan Grimme and Peter R. Schreiner},
title = {London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact},
journal = {Journal of the American Chemical Society},
year = {2017},
volume = {139},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/jacs.7b01879},
number = {22},
pages = {7428--7431},
doi = {10.1021/jacs.7b01879}
}
Cite this
MLA
Copy
Rösel, Sören, et al. “London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact.” Journal of the American Chemical Society, vol. 139, no. 22, May. 2017, pp. 7428-7431. https://doi.org/10.1021/jacs.7b01879.
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