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dc.contributor.authorMalloum, Alhadji
dc.contributor.authorConradie, Jeanet
dc.date.accessioned2024-03-22T13:52:44Z
dc.date.available2024-03-22T13:52:44Z
dc.date.issued2022-10-17
dc.description.abstractUnderstanding of clusters of dimethylsulfoxide (DMSO) is important in several applications in Chemistry. Despite its importance, very few studies of DMSO clusters, (DMSO)<i><sub>n</i></sub> , 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)<i><sub>n</i></sub>, <i>n</i>=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 500 K. It comes out that seven different kind of non-covalent bondings can be found in DMSO pentamers.en_US
dc.identifier.citationMalloum, Conradie. Hydrogen bond networks of dimethylsulfoxide (DMSO) pentamer. Journal of Molecular Graphics and Modelling. 2023;118en_US
dc.identifier.cristinIDFRIDAID 2131591
dc.identifier.doi10.1016/j.jmgm.2022.108363
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.urihttps://hdl.handle.net/10037/33247
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.journalJournal of Molecular Graphics and Modelling
dc.relation.urihttps://doi.org/10.1016/j.jmgm.2022.108363
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.titleHydrogen bond networks of dimethylsulfoxide (DMSO) pentameren_US
dc.type.versionacceptedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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