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B−H···π: A Nonclassical Hydrogen Bond or Dispersion Contact?

Abstract

Close B−H···π contacts have recently been observed in crystallographic structures of Ir-dithiolene-phosphine complexes containing boron hydride cluster. This finding was interpreted using quantum chemical calculations as a new type of electrostatically driven nonclassical hydrogen bonding. However, such an explanation contradicts the wealth of evidence for unique noncovalent interactions of boron hydrides. Moreover, care must be exercised when computational methods are used for interpreting new phenomena. Therefore, here we cautiously examine the B−H···π interaction by means of advanced quantum chemistry and disprove the claimed attractive electrostatic nature and rather define it as a nonspecific dispersion-driven contact. In summary, we present evidence that the crystallographically observed B−H···π contacts do not constitute a novel type of hydrogen bonding of boron hydride clusters.

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Publication details

The article was accepted on 05 May 2017 and first published on 11 May 2017


Article type: Paper
DOI: 10.1039/C7CP02762A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    B−H···π: A Nonclassical Hydrogen Bond or Dispersion Contact?

    J. Fanfrlik, A. Pecina, J. Řezáč, R. Sedlak, D. Hnyk, M. Lepsik and P. Hobza, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02762A

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