Kirschner Karl N
Department of Computer Science and the Institute of Technology, Resource and Energy-Efficient Engineering (TREE), University of Applied Sciences Bonn-Rhein-Sieg, Grantham-Allee 20, Sankt Augustin 53757, Germany.
J Phys Chem A. 2025 Sep 4;129(35):8110-8119. doi: 10.1021/acs.jpca.5c03923. Epub 2025 Aug 23.
The benzene···methanol dimer is one of the simplest systems that manifests an O-H···π nonbonded interaction. This interaction can be found in numerous systems, ranging from small-molecule clusters to biological systems, for example, phenyl-containing ligands bound within a protein's binding pocket. Herein, four gas-phase configurations are examined using quantum mechanics, which have O-H···π, CH···π and Bz-H···O interactions. Geometry optimization and frequency calculations were performed up to the MP2/aug-cc-pVQZ theory level, with electronic energies obtained up to the CCSD(T)/complete basis set (CBS) limit. Considering the electronic energy (Δ), the O-H···π configuration is the most stable, with a CCSD(T)/CBS (counterpoise corrected) interaction energy of -4.09 kcal mol, while the other three configurations ranged from -2.00 to -2.60 kcal mol. Using scaled harmonic frequencies, the temperature influence was investigated by computing Gibbs relative and interaction free energies over a 10-800 K temperature range.
苯···甲醇二聚体是表现出O-H···π非键相互作用的最简单体系之一。这种相互作用在许多体系中都能找到，从小分子团簇到生物体系，例如，蛋白质结合口袋内结合的含苯基配体。本文使用量子力学研究了四种气相构型，它们具有O-H···π、CH···π和Bz-H···O相互作用。在MP2/aug-cc-pVQZ理论水平上进行了几何优化和频率计算，并在CCSD(T)/完全基组（CBS）极限下获得了电子能量。考虑到电子能量（Δ），O-H···π构型最稳定，其CCSD(T)/CBS（经基组重叠误差校正）相互作用能为-4.09 kcal/mol，而其他三种构型的相互作用能在-2.00至-2.60 kcal/mol之间。使用缩放后的谐波频率，通过计算10 - 800 K温度范围内的吉布斯相对自由能和相互作用自由能来研究温度的影响。
