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Browsing by Author "Olasunkanmi, LO"

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Computational study of the mechanistic pathway of hydroxyl radical-initiated degradation of disperse red 73 dye

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna K ; Govender, PP Date: Feb 2022 The mechanisms of hydroxyl radical (·OH) degradation of disperse red 73 (DR73) dye were investigated using density functional theory (DFT) calculations. Comparative feasibility of ·OH attack at the azo (N=N) site or on a > C–N group was ... Read more
A DFT study of disperse yellow 119 degradation mechanism by hydroxyl radical attack

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Dec 2018 Previous experimental studies had proposed two possible mechanisms, that is, N-N or C-N bond cleavage, for azo dye degradation. However, the relative feasibility of these mechanisms based on their energetics has not been properly explored. ... Read more
DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Jan 2018 Aqueous solubility and reactivity of four azo dyes were investigated by DMol3/COSMO-RS calculation to examine the effects of global orbital cut-off and COSMO segment variation on the accuracies of theoretical solubility and reactivity. The ... Read more
Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: The roles of global orbital cut-off and COSMO solvent radius

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Jun 2019 Aqueous solubility values of (E)-2-(ethyl(4-((4-nitrophenyl)diazenyl)phenol)amino)ethanol [B1], (E)-2,2'-((4-((4-nitrophenyl)diazenyl)phenyl)azanediyl)diethanol [B2], (E)-2,2'-((3-methyl-4-((4-nitrophenyl)diazenyl)phenyl)azanediyl)diethanol ... Read more
Tuning the aqueous solubility, chemical reactivity and absorption wavelength of azo dye through systematic adjustment of molecular charge density: A DFT study

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Jun 2019 Effects of substituent groups on aqueous solubility, chemical reactivity and absorption wavelength of Disperse red 73 (DR73) were theoretically investigated using density functional theory (DFT) method. This study is in view of introducing ... Read more

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Browsing by Author "Olasunkanmi, LO"

Browsing by Author "Olasunkanmi, LO"

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