Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist.

  title={Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist.},
  author={Jordi Poater and Miquel Sol{\`a} and F. Matthias Bickelhaupt},
  volume={12 10},
Based on an Atoms-in-Molecules (AIM) analysis, Matta et al. recently claimed evidence for the existence of hydrogen-hydrogen bonding between ortho-hydrogen atoms, pointing towards each other from adjacent phenyl groups in planar biphenyl. This AIM result is opposed to the classical view that nonbonded steric repulsion between the ortho-hydrogen atoms is responsible for the higher energy of the planar as compared to the twisted geometry of biphenyl. In the present work, we address the question… Expand
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