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dc.contributor.advisorFourie, E.
dc.contributor.advisorSwarts, J. C.
dc.contributor.advisorConradie, J.
dc.contributor.authorOosthuizen, Dina Naudé
dc.date.accessioned2016-09-01T11:47:21Z
dc.date.available2016-09-01T11:47:21Z
dc.date.issued2016
dc.identifier.urihttp://hdl.handle.net/11660/4029
dc.description.abstractEnglish: A series of metal-free phthalocyanines, with ethylene glycol and alkyl peripheral and nonperipheral substituents, were synthesized and characterized with the aid of 1H NMR, IR and UV/vis spectroscopy. The electrochemical study (cyclic voltammetry) showed smaller peak potentials for phthalocyanines with shorter ethylene glycol substituents, thus the shorter the ethylene glycol chain, the higher the electron density of the macrocycle. Electrochemical (cyclic, square wave and linear sweep voltammetry) and computational (including the determination of relevant geometries and molecular orbitals) studies were done on a series of ruthenium phthalocyaninato complexes. A comparison of the peak oxidation potential of the first experimental oxidation process and computed energy of the highest occupied molecular orbitals (HOMO) for the series of (CO)RuPc, showed a linear correlation.. An RC1 reactor was used to study the hydrogenation reaction of 4-nitrophthalonitrile as weak as the oxidation reaction of 2,5-dihexylthiophene and 2,5didodecylthiophene utilizing dimethyldioxirane of oxidizing agent. By making use of the RC1 reactor, the reactions were followed kinetically and thermodynamically, yielding rate constants as well as reaction enthalpies. These results were compared to theoretical reaction enthalpies determined by DFT calculations. Good correlation was found between the experimentally obtained reaction enthalpies and theoretical reaction enthalpies.en_ZA
dc.description.abstractAfrikaans: ‘n Reeks van metaal-vrye phthalosianien komplekse met etileen glikol en alkiel periferiese en nie-periferiese substituente, is gesintetiseer en gekarakteriseer met behulp van 1H NMR, IR en UV/vis spektroskopie. ‘n Elektrochemiese studie met behulp van sikliese voltammetrie het gewys dat phthalosianiene met korter etileen glikol kettings kleiner piek potensiale het dus verhoog dit die elektron digtheid van die makrosikliese struktuur . ‘n Elektrochemiese (sikliese, vierkantige golf en lineêre golwing voltammetrie) en berekenings studies is gedoen op ‘n reeks van ruthenium phthalosianienato komplekse. ‘n Reglynige verband is gevind tussen die oksidasie potentiaal van die eerste eksperimentele oksidasie proses en die berekende energie van die hoogste besette molekulêre orbitaal (HOMO). ‘n RC1 reaktor studie iss gedoen op die hidrogeneringsreaksie van 4-nitrophthalonitriel, asook die oksidasie reaksie van 2,5-diheksieltiofeen en 2,5-didodesieltiofeen utilizing dimetieldioksiraan as oksideermiddel. Met behulp van die RC1 reaktor, is tempokonstantes en reaksie entalpieë kon bereken word vir elke reaksie. Hierdie resultate was gevergelyk met teoriese reaksie bereken vir elke reaksie. Die resultate is vergelyk met teoretiese reaksie entalpieë bereken deur DFT. ‘n Goeie verband is gevind tussen die eksperimentele en teoreties berekende reaksie entalpieë.af
dc.language.isoenen_ZA
dc.publisherUniversity of the Free Stateen_ZA
dc.subjectDissertation (M.Sc. (Chemistry))--University of the Free State, 2016en_ZA
dc.subjectPhthalocyninesen_ZA
dc.subjectDFTen_ZA
dc.subjectRC1 reactoren_ZA
dc.subjectCyclic voltammetryen_ZA
dc.titleSynthesis, characterization and electrochemistry of phthalocyanine derivatives with biomedical applicationsen_ZA
dc.typeDissertationen_ZA
dc.rights.holderUniversity of the Free Stateen_ZA


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