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Bonding interactions in congested molecules : a study of the interatomic forces and the molecular electrostatic potential
Thesis (PhD) -- Stellenbosch University, 2022.
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| Format: | Thesis |
| Language: | en_ZA |
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Stellenbosch : Stellenbosch University
2022
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| _version_ | 1867613920994263040 |
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| access_status_str | Open Access |
| author | Von Berg, Stuart Raymond Colenzo |
| author2 | Dillen, Jan |
| author_browse | Dillen, Jan Von Berg, Stuart Raymond Colenzo |
| author_facet | Dillen, Jan Von Berg, Stuart Raymond Colenzo |
| author_sort | Von Berg, Stuart Raymond Colenzo |
| collection | Thesis |
| dc_rights_str_mv | Stellenbosch University |
| description | Thesis (PhD) -- Stellenbosch University, 2022. |
| format | Thesis |
| id | oai:scholar.sun.ac.za:10019.1/125891 |
| institution | Stellenbosch University (South Africa) |
| language | en_ZA |
| last_indexed | 2026-06-10T12:43:49.382Z |
| license_str | Other — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from SUNScholar — Stellenbosch University Repository |
| publishDate | 2022 |
| publishDateRange | 2022 |
| publishDateSort | 2022 |
| publisher | Stellenbosch : Stellenbosch University |
| publisherStr | Stellenbosch : Stellenbosch University |
| record_format | dspace |
| source_str | SUNScholar — Stellenbosch University Repository |
| spelling | oai:scholar.sun.ac.za:10019.1/125891 Bonding interactions in congested molecules : a study of the interatomic forces and the molecular electrostatic potential Von Berg, Stuart Raymond Colenzo Dillen, Jan Stellenbosch University. Faculty of Science. Dept. of Chemistry and Polymer Science. Congested molecules Atom-molecule collisions Quantum theory Electron-molecule collisions UCTD Electron distribution Thesis (PhD) -- Stellenbosch University, 2022. ENGLISH ABSTRACT: The purpose of this research is to apply the quantum theory of atoms in molecules (QTAIM) to the molecular electrostatic potential (MEP) field and use the topology of the MEP to determine whether a stabilising interaction occurs between two hydrogens in a congested molecule. A method for comparing bond strength using the ratio of the nuclear and electronic components of the MEP is developed and applied to the congested molecules. The MEP ratio was used to associate the bond strength of the hydrogen-hydrogen interaction in congested molecules to that of a hydrogen bond between water molecules. Despite this result, analysis of the electron density, laplacian and kinetic energy created an equally compelling argument against the interaction being stabilising. AFRIKAANS OPSOMMING: Die doel van hierdie navorsing is om die kwantumteorie van atome in molekules (QTAIM) toe te pas op die veld vir molekulˆere elektrostatiese potensiaal (MEP) en die topologie van die MEP te gebruik om te bepaal of ’n stabiliserende interaksie tussen twee waterstowwe in ’n oorbelaste molekule voorkom. ’N Metode vir die vergelyking van bindingssterkte met behulp van die verhouding van die kern- en elektroniese komponente van die MEP word ontwikkel en toegepas op die oorbelaste molekules. Die MEP-verhouding is gebruik om die bindingssterkte van die waterstof-waterstof-interaksie in oorvol molekules te verbind met die van ’n waterstofbinding tussen watermolekules. Ten spyte van hierdie resultaat het analise van die elektrondigtheid, laplakiese en kinetiese energie ’n ewe dwingende argument geskep teen die stabilisering van die interaksie. Die toepassing van die QTAIM-metode op die MEP-topologie lewer nie voldoende bewyse om te bepaal of die waterstof-waterstofinteraksie in oorvol molekules ’n stabiliserende of destabiliserende interaksie vorm nie. Doctoral 2022-09-07T21:39:32Z 2023-01-16T12:40:04Z 2022-09-07T21:39:32Z 2023-01-16T12:40:04Z 2022-09 Thesis http://hdl.handle.net/10019.1/125891 en_ZA Stellenbosch University xvi, 128 pages : illustrations application/pdf Stellenbosch : Stellenbosch University |
| spellingShingle | Congested molecules Atom-molecule collisions Quantum theory Electron-molecule collisions UCTD Electron distribution Von Berg, Stuart Raymond Colenzo Bonding interactions in congested molecules : a study of the interatomic forces and the molecular electrostatic potential |
| title | Bonding interactions in congested molecules : a study of the interatomic forces and the molecular electrostatic potential |
| title_full | Bonding interactions in congested molecules : a study of the interatomic forces and the molecular electrostatic potential |
| title_fullStr | Bonding interactions in congested molecules : a study of the interatomic forces and the molecular electrostatic potential |
| title_full_unstemmed | Bonding interactions in congested molecules : a study of the interatomic forces and the molecular electrostatic potential |
| title_short | Bonding interactions in congested molecules : a study of the interatomic forces and the molecular electrostatic potential |
| title_sort | bonding interactions in congested molecules a study of the interatomic forces and the molecular electrostatic potential |
| topic | Congested molecules Atom-molecule collisions Quantum theory Electron-molecule collisions UCTD Electron distribution |
| url | http://hdl.handle.net/10019.1/125891 |
| work_keys_str_mv | AT vonbergstuartraymondcolenzo bondinginteractionsincongestedmoleculesastudyoftheinteratomicforcesandthemolecularelectrostaticpotential |