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n Suid-Afrikaanse Tydskrif vir Natuurwetenskap en Tegnologie - Reduksiepotensiaal van β-diketone : die effek van elektronskenkende, aromatiese en estersubstituentgroepe - oorspronklike navorsing

Volume 38 Number 1
  • ISSN : 0254-3486
  • E-ISSN: 2222-4173

Abstract

’n Elektrochemiese en berekeningschemiese studie van geselekteerde β-diketone word aangebied. Die effek van elektronskenkende, aromatiese en estergroepe op die 1 en 3 posisie van die β-diketone op die reduksiepotensiaal van β-diketone word geïllustreer en bespreek. ’n Analise van die digtheidfunksionaalteorie-berekende (DFT-berekende) spin digtheidsprofiel en molekulêre elektrostatiese potensiaal van die gereduseerde β-diketone gee insig in die elektronverspreiding in die gereduseerde molekule. Daar is bevind dat die digtheidfunksionaalteorie-berekende (DFT-berekende) laagste ongevulde molekulêre orbitaal energieë (ELOMO) van die β-diketoon lineêr verband hou met die eksperimentele reduksiepotensiaal. Hierdie resultaat kan gebruik word om die verwagte eksperimentele reduksiepotensiaal van nuut-ontwerpte β-diketone te bepaal.

Reduction potential of β-diketones: Effect of electron donating, aromatic and ester substituent groups:
An electrochemical and computational chemistry study of selected β-diketones is presented. The effect of electron donating, aromatic and ester groups on the 1 and 3 position of the β-diketones, on the reduction potential of β-diketones, is illustrated and discussed. An analysis of the density functional theory (DFT) calculated spin density profile and molecular electrostatic potential of the reduced β-diketone, gives insight into the electron distribution in the reduced molecule. DFT calculated lowest unoccupied molecular orbital energies (ELOMO) of the β-diketone relate linearly to the experimental reduction potential. This result could be used to determine the expected experimental reduction potential of newly designed β-diketones.


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/content/journal/10520/EJC-1c95b9fd23
2020-04-22
2020-07-05

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