Browsing Natural and Agricultural Sciences by Subject "DFT"
Now showing items 1-5 of 5
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Classification of Fischer type metal carbenes
(North-West University (South Africa), 2016)Fischer type metal carbene complexes are used as catalysts in various organic synthesis reactions, e.g. metathesis, cyclopropanation and benzannulation. Nevertheless, the mechanisms of the above-mentioned reactions are ... -
A comparative study of the antioxidant properties of chalcone derivatives through the Fe chelation mechanism
(North-West University (South Africa), 2016)This dissertation reports the results of a theoretical investigation on the conformational and antioxidant properties of four chalcone derivatives, namely butein, homobutein, kanakugiol and pedicellin, through their Fe ... -
DFT model development of V2O5-TiO2 catalyst for oxidation of mercury pollutants
(North-West University (South Africa), 2019)Mercury pollution in South Africa is a growing problem due to the country’s dependency on coal combustion for generating electricity. During coal combustion, mercury can be emitted as elemental mercury (Hg0), in its oxidized ... -
Molecular modelling of species pertaining to the solvent extraction of tantalum penta-fluorides
(North-West University, 2018)Solvent extraction (SX) is used for the separation and purification of various metals, including tantalum (Ta) and niobium (Nb). Industrial processes for the separation of Ta and Nb traditionally use high concentrations ... -
On the mechanism of homogeneous alkene metathesis : a computational study
(North-West University, 2012)A mechanism for alkene metathesis has been proposed by Chauvin, wherein metal carbenes act as catalysts for the reaction. The use and discovery of Fischer-, Tebbe-, Grubbs- and Schrock-type metal carbenes have to a certain ...