Malloum Alhadji, Conradie Jeanet
Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein 9300, South Africa; Department of Physics, Faculty of Science, University of Maroua, PO BOX 46, Maroua, Cameroon.
Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein 9300, South Africa; Department of Chemistry, UiT - The Arctic University of Norway, N-9037 Tromsø, Norway.
J Mol Graph Model. 2023 Jan;118:108363. doi: 10.1016/j.jmgm.2022.108363. Epub 2022 Oct 17.
Understanding of clusters of dimethylsulfoxide (DMSO) is important in several applications in Chemistry. Despite its importance, very few studies of DMSO clusters, (DMSO), have been reported in comparison to systems such as water clusters or methanol clusters. In order to provide further understanding of DMSO clusters, we investigated the structures and non-covalent interactions of the (DMSO), n=5. Therefore, the potential energy surface (PES) of the DMSO pentamer has been examined using classical molecular dynamics. The structures generated using classical molecular dynamics are further optimized at the PW6B95D3/aug-cc-pVDZ level of theory. To comprehend the non-covalent bondings in the DMSO pentamer, we carried out a quantum theory of atoms in molecule (QTAIM) analysis. In addition, the effects of temperature on the structural stability is investigated between 20 and 500K. It comes out that seven different kind of non-covalent bondings can be found in DMSO pentamers.
了解二甲基亚砜（DMSO）团簇在化学的多个应用中都很重要。尽管其很重要，但与水团簇或甲醇团簇等体系相比，关于DMSO团簇（DMSO）ₙ的研究报道却很少。为了进一步了解DMSO团簇，我们研究了n = 5时（DMSO）₅的结构和非共价相互作用。因此，使用经典分子动力学研究了DMSO五聚体的势能面（PES）。在PW6B95D3/aug-cc-pVDZ理论水平上对使用经典分子动力学生成的结构进行了进一步优化。为了理解DMSO五聚体中的非共价键，我们进行了分子中的原子量子理论（QTAIM）分析。此外，研究了20至500K温度范围内温度对结构稳定性的影响。结果发现，在DMSO五聚体中可以发现七种不同类型的非共价键。
