Photophysics Group, Department of Physics, University of Strathclyde, Scottish Universities Physics Alliance, Glasgow G4 0NG, UK.
Department of Physics/ARCHIE-WeSt, University of Strathclyde, Glasgow G4 0NG, UK.
Int J Mol Sci. 2024 May 26;25(11):5783. doi: 10.3390/ijms25115783.
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.
π-π 堆积是普遍存在的相互作用，在化学的许多领域都至关重要，并且经常使用量子化学方法进行研究。在这里，我们报告了一种简单且计算效率高的方法，基于导向分子动力学来估计堆叠多环芳烃的结合能。该方法利用力场参数进行准确计算。所提出的结果与在 ωB97X-D3/cc-pVQZ 理论水平上通过 DFT 获得的结果吻合良好。结果表明，这种基于力场的 SMD 方法可以应用于其他芳香族分子，从而深入了解堆叠相互作用的复杂性，更重要的是，以合理的精度报告 π-π 堆积能值。
