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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)
Authors
Vlahović, Filip
Gruden, Maja
Zlatar, Matija
Stanković, Dalibor
Conference object (Published version)
,
University of Pardubice, 2019
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Abstract
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

Keywords:
DFT / arylazo pyridone dyes / Quantitative structure-activity relationship / Hammett substituent constants / Fukui functions / local softness
Source:
Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry), 2019, 31-
Publisher:
  • University of Pardubice
Funding / projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
Note:
  • 26th Young Investigators’ Seminar on Analytical Chemistry, June 24 – 27, 2019, Pardubice, Czech Republic

ISBN: 978-80-7560-224-4

[ Google Scholar ]
Handle
https://hdl.handle.net/21.15107/rcub_cer_3225
URI
http://yisac2019.upce.cz/
https://cer.ihtm.bg.ac.rs/handle/123456789/3225
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - CONF
AU  - Vlahović, Filip
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Stanković, Dalibor
PY  - 2019
UR  - http://yisac2019.upce.cz/
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3225
AB  - 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
photocatalytic 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
PB  - University of Pardubice
C3  - Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)
T1  - Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction
SP  - 31
UR  - https://hdl.handle.net/21.15107/rcub_cer_3225
ER  - 
@conference{
author = "Vlahović, Filip and Gruden, Maja and Zlatar, Matija and Stanković, Dalibor",
year = "2019",
abstract = "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
photocatalytic 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",
publisher = "University of Pardubice",
journal = "Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)",
title = "Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction",
pages = "31",
url = "https://hdl.handle.net/21.15107/rcub_cer_3225"
}
Vlahović, F., Gruden, M., Zlatar, M.,& Stanković, D.. (2019). Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction. in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)
University of Pardubice., 31.
https://hdl.handle.net/21.15107/rcub_cer_3225
Vlahović F, Gruden M, Zlatar M, Stanković D. Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction. in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry). 2019;:31.
https://hdl.handle.net/21.15107/rcub_cer_3225 .
Vlahović, Filip, Gruden, Maja, Zlatar, Matija, Stanković, Dalibor, "Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction" in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry) (2019):31,
https://hdl.handle.net/21.15107/rcub_cer_3225 .

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