3 years ago

London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact

London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact
Stefan Grimme, Eike Caldeweyher, Christian Logemann, Estelle Mossou, Peter R. Schreiner, Laura Cañadillas-Delgado, Jonathan Becker, Sören Rösel, Henrik Quanz
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.

Publisher URL: http://dx.doi.org/10.1021/jacs.7b01879

DOI: 10.1021/jacs.7b01879

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