Synergistic effect of opposite polar substituents on selected properties of disperse yellow 119 dye

Olaide O. Wahab; Lukman O. Olasunkanmi; Krishna K. Govender; Penny P. Govender

doi:10.1016/j.cplett.2018.05.025

Synergistic effect of opposite polar substituents on selected properties of disperse yellow 119 dye

Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender, Penny P. Govender

Chemical Sciences

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

By theoretically exploring the synergistic effects of electron donating (ED) and electron withdrawing (EW) substituents on intramolecular charge movement in disperse yellow (DY)119 dye, series of new azopyridone disperse dyes with improved aqueous solubility and chemical reactivity have been predicted using VWN-BP/DNP model. Aqueous solubility and reactivity of DY119 were found to be greatly dependent on the nature and position of substituent(s) on the primary DY119 structure. Momentous increase in solubility was observed with –CN and –NH₂ substituents compared to other substituents. The new derivatives of DY119 showed appreciable thermodynamic stability. TiO₂ and ZnO were predicted to be the most promising photocatalysts for the dyes.

Original language	English
Pages (from-to)	55-61
Number of pages	7
Journal	Chemical Physics Letters
Volume	704
DOIs	https://doi.org/10.1016/j.cplett.2018.05.025
Publication status	Published - 16 Jul 2018

Keywords

Aqueous solubility
Disperse yellow 119
Reactivity
Substituents
Thermodynamic stability

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2018.05.025

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title = "Synergistic effect of opposite polar substituents on selected properties of disperse yellow 119 dye",

abstract = "By theoretically exploring the synergistic effects of electron donating (ED) and electron withdrawing (EW) substituents on intramolecular charge movement in disperse yellow (DY)119 dye, series of new azopyridone disperse dyes with improved aqueous solubility and chemical reactivity have been predicted using VWN-BP/DNP model. Aqueous solubility and reactivity of DY119 were found to be greatly dependent on the nature and position of substituent(s) on the primary DY119 structure. Momentous increase in solubility was observed with –CN and –NH2 substituents compared to other substituents. The new derivatives of DY119 showed appreciable thermodynamic stability. TiO2 and ZnO were predicted to be the most promising photocatalysts for the dyes.",

keywords = "Aqueous solubility, Disperse yellow 119, Reactivity, Substituents, Thermodynamic stability",

author = "Wahab, {Olaide O.} and Olasunkanmi, {Lukman O.} and Govender, {Krishna K.} and Govender, {Penny P.}",

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doi = "10.1016/j.cplett.2018.05.025",

language = "English",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Synergistic effect of opposite polar substituents on selected properties of disperse yellow 119 dye

AU - Wahab, Olaide O.

AU - Olasunkanmi, Lukman O.

AU - Govender, Krishna K.

AU - Govender, Penny P.

PY - 2018/7/16

Y1 - 2018/7/16

N2 - By theoretically exploring the synergistic effects of electron donating (ED) and electron withdrawing (EW) substituents on intramolecular charge movement in disperse yellow (DY)119 dye, series of new azopyridone disperse dyes with improved aqueous solubility and chemical reactivity have been predicted using VWN-BP/DNP model. Aqueous solubility and reactivity of DY119 were found to be greatly dependent on the nature and position of substituent(s) on the primary DY119 structure. Momentous increase in solubility was observed with –CN and –NH2 substituents compared to other substituents. The new derivatives of DY119 showed appreciable thermodynamic stability. TiO2 and ZnO were predicted to be the most promising photocatalysts for the dyes.

AB - By theoretically exploring the synergistic effects of electron donating (ED) and electron withdrawing (EW) substituents on intramolecular charge movement in disperse yellow (DY)119 dye, series of new azopyridone disperse dyes with improved aqueous solubility and chemical reactivity have been predicted using VWN-BP/DNP model. Aqueous solubility and reactivity of DY119 were found to be greatly dependent on the nature and position of substituent(s) on the primary DY119 structure. Momentous increase in solubility was observed with –CN and –NH2 substituents compared to other substituents. The new derivatives of DY119 showed appreciable thermodynamic stability. TiO2 and ZnO were predicted to be the most promising photocatalysts for the dyes.

KW - Aqueous solubility

KW - Disperse yellow 119

KW - Reactivity

KW - Substituents

KW - Thermodynamic stability

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U2 - 10.1016/j.cplett.2018.05.025

DO - 10.1016/j.cplett.2018.05.025

M3 - Article

AN - SCOPUS:85047259920

SN - 0009-2614

VL - 704

SP - 55

EP - 61

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Synergistic effect of opposite polar substituents on selected properties of disperse yellow 119 dye

Abstract

Keywords

ASJC Scopus subject areas

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