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Intramolecular interactions in sterically crowded hydrocarbon molecules.

Oinam Romesh Meitei1, Andreas Heßelmann1

  • 1Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, Erlangen, D-91058, Germany.

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Summary

Steric crowding in molecules like hexaphenylethane can stabilize unusually long carbon bonds. This study quantifies how repulsive and attractive forces balance, showing dispersion interactions grow with crowding, impacting molecular stability.

Keywords:
dispersion interactionsintramolecular interactionsmolecular fragmentationsteric crowdingsymmetry-adapted perturbation theory

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Organic chemistry

Background:

  • Steric crowding significantly influences molecular structure and stability.
  • Extended carbon-carbon bonds (1.6-1.7 Å) are observed in sterically hindered systems.
  • Understanding the balance of attractive and repulsive forces is crucial for molecular stability.

Purpose of the Study:

  • To analyze intramolecular interactions in coupled diamantane, hexaphenylethane, and tert-butyl substituted hexaphenylethane.
  • To quantify the contributions of different interaction energies in sterically crowded molecules.
  • To investigate the impact of steric crowding on central carbon bond stabilization.

Main Methods:

  • Utilized a molecular fragmentation method for analysis.
  • Employed symmetry-adapted perturbation theory (SAPT).
  • Used a density functional theory (DFT) description of monomers.

Main Results:

  • Attractive dispersion interactions increase with steric crowding.
  • Exchange interactions counteract dispersion forces but increase less rapidly.
  • Steric repulsion stabilizes the extended central carbon bond.

Conclusions:

  • Steric crowding plays a significant role in the structure and stability of large, branched molecules.
  • The balance between attractive (dispersion) and repulsive (exchange) forces dictates overall molecular stability.
  • Findings provide insights into the behavior of sterically encumbered chemical systems.