Molecules (Jun 2021)

The Different Story of <i>π</i> Bonds

  • Marco Cappelletti,
  • Mirko Leccese,
  • Matteo Cococcioni,
  • Davide M. Proserpio,
  • Rocco Martinazzo

DOI
https://doi.org/10.3390/molecules26133805
Journal volume & issue
Vol. 26, no. 13
p. 3805

Abstract

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We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.

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