Contents

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

Authors

  1. Sören Rösel
  2. Henrik Quanz
  3. Christian Logemann
  4. Jonathan Becker
  5. Estelle Mossou
  6. Laura Canãdillas-Delgado
  7. Eike Caldeweyher
  8. Stefan Grimme
  9. Peter R. Schreiner

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 very 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.

DOI

10.1021/jacs.7b01879

Supporting Information

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