Journal of the American Chemical Society
Journal of the American Chemical Society
5 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

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.