Journal article

Authors list: Rösel, S; Quanz, H; Logemann, C; Becker, J; Mossou, E; Canadillas-Delgado, L; Caldeweyher, E; Grimme, S; Schreiner, PR

Publication year: 2017

Pages: 7428-7431

Journal: Journal of the American Chemical Society

Volume number: 139

Issue number: 22

DOI Link: https://doi.org/10.1021/jacs.7b01879

Publisher: American Chemical Society

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.

Harvard Citation style: Rösel, S., Quanz, H., Logemann, C., Becker, J., Mossou, E., Canadillas-Delgado, L., et al. (2017) London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact, Journal of the American Chemical Society, 139(22), pp. 7428-7431. https://doi.org/10.1021/jacs.7b01879

APA Citation style: Rösel, S., Quanz, H., Logemann, C., Becker, J., Mossou, E., Canadillas-Delgado, L., Caldeweyher, E., Grimme, S., & Schreiner, P. (2017). London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact. Journal of the American Chemical Society. 139(22), 7428-7431. https://doi.org/10.1021/jacs.7b01879