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Charged phenalenyl (PLY) and olympicenyl (OPY) dimers exhibit unique bonding, with positively charged dimers showing increased binding energy and negatively charged perfluorinated dimers becoming strongly bound due to altered multicenter bonding. This highlights novel electronic material properties.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Supramolecular Chemistry

Background:

  • Phenalenyls (PLYs) are key building blocks in functional materials, known for facilitating electron/hole transport via π-stacking.
  • PLYs serve as a model for π-stacking pancake bonding, typically involving two-electron multicenter bonding (2e/mc).

Purpose of the Study:

  • To investigate the impact of charge on the binding energies and bonding nature of phenalenyl (PLY) and olympicenyl (OPY) dimers.
  • To explore the role of perfluorination in modifying these intermolecular interactions.

Main Methods:

  • Computational modeling was used to analyze the electronic structure and binding energies of neutral and charged PLY and OPY dimers.
  • The study examined both non-fluorinated and perfluorinated (PF) systems.

Main Results:

  • Positively charged PLY and OPY dimers (PLY2+, OPY2+) showed a near-doubling of binding energy compared to neutral dimers.
  • Negatively charged perfluorinated dimers (PF-PLY2-, PF-OPY2-) exhibited strong binding, a reversal of the charge effect seen in non-fluorinated systems.
  • Pancake bonding in charged dimers involved single-electron (1e/mc) or three-electron (3e/mc) multicenter bonding, differing from the 2e/mc in neutral dimers.
  • A strong preference for large intermolecular overlap and π-bonding over σ-bonding was observed in charged dimers.

Conclusions:

  • Charge significantly alters intermolecular interactions and bonding in PLY and OPY systems, leading to enhanced binding energies and novel multicenter bonding types.
  • Perfluorination plays a crucial role in reversing charge effects on binding, enabling strong interactions in negatively charged dimers.
  • These findings offer insights into designing advanced electronic materials with tunable intermolecular properties.