大分子体系的分子间相互作用：氮化硼、并苯和晕苯
Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes
AI总结：
通过扩展基准集到硼嗪二聚体及并苯和晕苯的平行位移构型，研究非共价相互作用随体系尺寸的变化，揭示不同分子间相互作用的行为差异。
摘要：
在最近的一篇论文中 [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324]，我们引入了另一种基准测试非共价相互作用的角度，不仅通过基准测试不同物种的相互作用能，还通过考虑相互作用能随体系尺寸增大的演变。在此，我们将基准集扩展到更多物种，例如静电结合的硼嗪二聚体以及平行位移的并苯和晕苯二聚体的最小结构。虽然平行位移的并苯二聚体的最小结构产生了与先前发表的夹心结构并苯类似的结果，但硼嗪二聚体的行为截然不同，从而提供了关于非共价相互作用及其可扩展性的更完整图景。相比之下，多环芳烃结构——夹心堆叠的晕苯和平行位移的晕苯——给出了与两种多并苯系列一致的结果，从而更新了晕苯二聚体能量的估计值。
英文摘要：
In a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covalent interactions by not just benchmarking interaction energies of different species, but by considering the evolution of interaction energies with increasing system size. Here, we extend the benchmark set to more species, such as electrostatically bound borazine dimers as well as the minima structures of parallel displaced acene and coronene dimers. While the minimum structures of the parallel displaced acene dimers yield similar results to previously published sandwich-structured acenes, the borazine dimers behave vastly different, yielding yet a more complete picture on non-covalent interactions and their scalability. In contrast, the polycyclic aromatic hydrocarbon structures -- coronenes sandwich-stacked and coronenes parallel displaced -- give results consistent with those obtained for both types of the polyacene series, resulting in an updated estimate for the coronene dimer energy.
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