QTAIM analysis dataset for non-covalent interactions in furan clusters
| dc.contributor.author | Malloum, Alhadji | |
| dc.contributor.author | Conradie, Jeanet | |
| dc.date.accessioned | 2022-01-19T10:11:29Z | |
| dc.date.available | 2022-01-19T10:11:29Z | |
| dc.date.issued | 2021 | |
| dc.description.abstract | Furan clusters are very important to understand the dynam- ics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theo- retically determine the thermodynamics properties of the fu- ran solvent. To understand the structures of the furan clus- ters, one needs to understand the non-covalent interactions that hold the furan molecules together. In this paper, we have provided the data necessary to understand the non-covalent interactions in furan clusters. Firstly, the structures of the furan clusters have been generated using classical molecu- lar dynamics as implemented in the ABCluster code. Sec- ondly, the generated structures have been fully optimized at the MP2/aug-cc-pVDZ level of theory. The optimized Carte- sian coordinates of all the investigated structures are re- ported in this work to enable further investigations of the furan clusters. These Cartesian coordinates will save compu- tational time for all further investigations involving the fu- ran clusters. Thirdly, to understand the nature of the non- covalent interactions in furan clusters, we have performed a quantum theory of atoms in molecule (QTAIM) analysis using AIMAll program. Using QTAIM, we have provided the critical points, bond paths and their related properties for all the in- vestigated structures. These data can be used to identify and classify the non-covalent interactions in furan clusters. | en_ZA |
| dc.description.version | Publisher's version | en_ZA |
| dc.identifier | https://doi.org/10.1016/j.jmgm.2021.108102 | |
| dc.identifier.citation | Malloum, A., & Conradie, J. (2021). QTAIM analysis dataset for non-covalent interactions in furan clusters, Data in Brief, 40, 107766. https://doi.org/10.1016/j.jmgm.2021.108102 | en_ZA |
| dc.identifier.issn | 2352-3409 | |
| dc.identifier.uri | http://hdl.handle.net/11660/11356 | |
| dc.language.iso | en | en_ZA |
| dc.publisher | Elsevier | en_ZA |
| dc.rights.holder | Author(s) | en_ZA |
| dc.rights.license | This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/) | |
| dc.subject | Furan clusters | en_ZA |
| dc.subject | Non-covalent interactions | en_ZA |
| dc.subject | QTAIM analysis | en_ZA |
| dc.subject | Heterocyclic molecules | en_ZA |
| dc.subject | Benzene clusters | en_ZA |
| dc.title | QTAIM analysis dataset for non-covalent interactions in furan clusters | en_ZA |
| dc.type | Article | en_ZA |