Estimating binding energies of π-stacked aromatic dimers using force field-driven molecular dynamics

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Abstract

π–π stacking are omnipresent interactions, crucial in many areas of chemistry, and often studied using quantum chemical methods. Here, we report a simple and computationally efficient method of estimating the binding energies of stacked polycyclic aromatic hydrocarbons based on steered molecular dynamics. This method leverages the force field parameters for accurate calculation. The presented results show good agreement with those obtained through DFT at the ωB97X-D3/cc-pVQZ level of theory. It is demonstrated that this force field-driven SMD method can be applied to other aromatic molecules, allowing insight into the complexity of the stacking interactions and, more importantly, reporting π–π stacking energy values with reasonable precision.
Original languageEnglish
Article number5783
Number of pages10
JournalInternational Journal of Molecular Sciences
Volume25
Issue number11
DOIs
Publication statusPublished - 26 May 2024

Keywords

  • π- π stacking
  • polycyclic aromatic hydrocarbons
  • PAH
  • molecular dynamics
  • MD
  • steered molecular dynamics
  • SMD
  • DFT
  • density functional theory

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