Bonding interactions in congested molecules: a study of the interatomic forces and the molecular electrostatic potential

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dc.contributor.advisorDillen, Janen_ZA
dc.contributor.authorvon Berg, Stuart Raymond Colenzoen_ZA
dc.contributor.otherStellenbosch University. Faculty of Science. Dept. of Chemistry and Polymer Science.en_ZA
dc.date.accessioned2022-09-07T21:39:32Zen_ZA
dc.date.accessioned2023-01-16T12:40:04Zen_ZA
dc.date.available2022-09-07T21:39:32Zen_ZA
dc.date.available2023-01-16T12:40:04Zen_ZA
dc.date.issued2022-09en_ZA
dc.descriptionThesis (PhD) -- Stellenbosch University, 2022.en_ZA
dc.description.abstractENGLISH 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.en_ZA
dc.description.abstractAFRIKAANS 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.af_ZA
dc.description.versionDoctoralen_ZA
dc.format.extentxvi, 128 pages : illustrationsen_ZA
dc.identifier.urihttp://hdl.handle.net/10019.1/125891en_ZA
dc.language.isoen_ZAen_ZA
dc.publisherStellenbosch : Stellenbosch Universityen_ZA
dc.rights.holderStellenbosch Universityen_ZA
dc.subjectCongested moleculesen_ZA
dc.subjectAtom-molecule collisionsen_ZA
dc.subjectQuantum theoryen_ZA
dc.subjectElectron distribution
dc.subjectElectron-molecule collisionsen_ZA
dc.subjectUCTDen_ZA
dc.titleBonding interactions in congested molecules: a study of the interatomic forces and the molecular electrostatic potentialen_ZA
dc.typeThesisen_ZA
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Doctoral Degrees (Chemistry and Polymer Science)