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Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction

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2019
Vlahovic_YISAC-2019.pdf (301.6Kb)
Аутори
Vlahović, Filip
Gruden, Maja
Zlatar, Matija
Stanković, Dalibor
Конференцијски прилог (Објављена верзија)
,
University of Pardubice, 2019
Метаподаци
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Апстракт
A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electronwithdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31+G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σp constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations were used in order to describe the mechanism of the photoca...talytic oxidation reactions of investigated dyes and interpret their reactivity within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups

Кључне речи:
DFT / arylazo pyridone dyes / Quantitative structure-activity relationship / Hammett substituent constants / Fukui functions / local softness
Извор:
Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry), 2019, 31-
Издавач:
  • University of Pardubice
Пројекти:
  • Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
Напомена:
  • 26th Young Investigators’ Seminar on Analytical Chemistry, June 24 – 27, 2019, Pardubice, Czech Republic

ISBN: 978-80-7560-224-4

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URI
http://yisac2019.upce.cz/
http://cer.ihtm.bg.ac.rs/handle/123456789/3225
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  • Radovi istraživača / Researchers' publications
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