Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation
Authors
Popadić, MarkoMarinović, Sanja
Mudrinić, Tihana
Milutinović Nikolić, Aleksandra
Banković, Predrag
Đorđević, Ivana
Janjić, Goran
Conference object (Published version)
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Degradation of tartrazine in presence of cobalt activated Oxone® (potassium peroxymonosulfate) was investigated. Aluminium pillared clay acted as a support for catalytically active Co2+. Oxone® was a precursor of SO4˙ˉ radical anions. Along with decolorization of tartrazine solution, the degradation of tartrazine and formation of oxidation products was monitored using UV-Vis spectroscopy. Quantum chemical calculations were performed in order to predict UV-Vis spectra. Different models were tested, and the results of calculation have shown that the combination of TPSS-D3 method and aug-cc-pVDZ basis set is quite satisfactory level of theory. The experimentally obtained peaks that arose during degradation were identified using this method.
Keywords:
Quantum chemical calculations / Density functional theory (DFT) / TPSS-D3 method / tartrazine degradationSource:
Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia, 2021, I, 132-134Publisher:
- Society of Physical Chemists of Serbia
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-MESTD-inst-2020-200026)
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IHTMTY - CONF AU - Popadić, Marko AU - Marinović, Sanja AU - Mudrinić, Tihana AU - Milutinović Nikolić, Aleksandra AU - Banković, Predrag AU - Đorđević, Ivana AU - Janjić, Goran PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6286 AB - Degradation of tartrazine in presence of cobalt activated Oxone® (potassium peroxymonosulfate) was investigated. Aluminium pillared clay acted as a support for catalytically active Co2+. Oxone® was a precursor of SO4˙ˉ radical anions. Along with decolorization of tartrazine solution, the degradation of tartrazine and formation of oxidation products was monitored using UV-Vis spectroscopy. Quantum chemical calculations were performed in order to predict UV-Vis spectra. Different models were tested, and the results of calculation have shown that the combination of TPSS-D3 method and aug-cc-pVDZ basis set is quite satisfactory level of theory. The experimentally obtained peaks that arose during degradation were identified using this method. PB - Society of Physical Chemists of Serbia C3 - Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia T1 - Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation VL - I SP - 132 EP - 134 UR - https://hdl.handle.net/21.15107/rcub_cer_6286 ER -
@conference{ author = "Popadić, Marko and Marinović, Sanja and Mudrinić, Tihana and Milutinović Nikolić, Aleksandra and Banković, Predrag and Đorđević, Ivana and Janjić, Goran", year = "2021", abstract = "Degradation of tartrazine in presence of cobalt activated Oxone® (potassium peroxymonosulfate) was investigated. Aluminium pillared clay acted as a support for catalytically active Co2+. Oxone® was a precursor of SO4˙ˉ radical anions. Along with decolorization of tartrazine solution, the degradation of tartrazine and formation of oxidation products was monitored using UV-Vis spectroscopy. Quantum chemical calculations were performed in order to predict UV-Vis spectra. Different models were tested, and the results of calculation have shown that the combination of TPSS-D3 method and aug-cc-pVDZ basis set is quite satisfactory level of theory. The experimentally obtained peaks that arose during degradation were identified using this method.", publisher = "Society of Physical Chemists of Serbia", journal = "Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia", title = "Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation", volume = "I", pages = "132-134", url = "https://hdl.handle.net/21.15107/rcub_cer_6286" }
Popadić, M., Marinović, S., Mudrinić, T., Milutinović Nikolić, A., Banković, P., Đorđević, I.,& Janjić, G.. (2021). Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation. in Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia Society of Physical Chemists of Serbia., I, 132-134. https://hdl.handle.net/21.15107/rcub_cer_6286
Popadić M, Marinović S, Mudrinić T, Milutinović Nikolić A, Banković P, Đorđević I, Janjić G. Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation. in Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia. 2021;I:132-134. https://hdl.handle.net/21.15107/rcub_cer_6286 .
Popadić, Marko, Marinović, Sanja, Mudrinić, Tihana, Milutinović Nikolić, Aleksandra, Banković, Predrag, Đorđević, Ivana, Janjić, Goran, "Application of quantum chemical calculation in defining peaks in uv-vis spectra of oxidative tartrazine degradation" in Proceedings - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24 2021, Belgrade, Serbia, I (2021):132-134, https://hdl.handle.net/21.15107/rcub_cer_6286 .