Browsing by Author "von Berg, Stuart Raymond Colenzo"

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    Bonding interactions in congested molecules: a study of the interatomic forces and the molecular electrostatic potential
    (Stellenbosch : Stellenbosch University, 2022-09) von Berg, Stuart Raymond Colenzo; Dillen, Jan; Stellenbosch University. Faculty of Science. Dept. of Chemistry and Polymer Science.
    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.