CER - Centralni Repozitorijum IHTM-a
Institut za hemiju, tehnologiju i metalurgiju
    • English
    • Српски
    • Српски (Serbia)
  • Srpski (latinica) 
    • Engleski
    • Srpski (ćirilica)
    • Srpski (latinica)
  • Prijava
Pregled rada 
  •   CER - Repozitorijum Instituta za hemiju, tehnologiju i metalurgiju
  • IHTM
  • Radovi istraživača / Researchers' publications
  • Pregled rada
  •   CER - Repozitorijum Instituta za hemiju, tehnologiju i metalurgiju
  • IHTM
  • Radovi istraživača / Researchers' publications
  • Pregled rada
JavaScript is disabled for your browser. Some features of this site may not work without it.

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

Thumbnail
2019
Vlahovic_YISAC-2019.pdf (301.6Kb)
Autori
Vlahović, Filip
Gruden, Maja
Zlatar, Matija
Stanković, Dalibor
Konferencijski prilog (Objavljena verzija)
,
University of Pardubice, 2019
Metapodaci
Prikaz svih podataka o dokumentu
Apstrakt
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

Ključne reči:
DFT / arylazo pyridone dyes / Quantitative structure-activity relationship / Hammett substituent constants / Fukui functions / local softness
Izvor:
Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry), 2019, 31-
Izdavač:
  • University of Pardubice
Projekti:
  • Racionalni dizajn i sinteza biološki aktivnih i koordinacionih jedinjenja i funkcionalnih materijala, relevantnih u (bio)nanotehnologiji (RS-172035)
Napomena:
  • 26th Young Investigators’ Seminar on Analytical Chemistry, June 24 – 27, 2019, Pardubice, Czech Republic

ISBN: 978-80-7560-224-4

[ Google Scholar ]
URI
http://yisac2019.upce.cz/
http://cer.ihtm.bg.ac.rs/handle/123456789/3225
Kolekcije
  • Radovi istraživača / Researchers' publications
Institucija
IHTM

DSpace software copyright © 2002-2015  DuraSpace
O Centralnom repozitorijumu (CeR) | Pošaljite zapažanja

OpenAIRERCUB
 

 

Kompletan repozitorijumInstitucijeAutoriNasloviTemeOva institucijaAutoriNasloviTeme

Statistika

Pregled statistika

DSpace software copyright © 2002-2015  DuraSpace
O Centralnom repozitorijumu (CeR) | Pošaljite zapažanja

OpenAIRERCUB