TY  - CONF
AU  - Maksimović, Jelena
AU  - Stevanović, Kristina
AU  - Simović-Pavlović, Marina
AU  - Pagnacco, Maja
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7396
AB  - In the past two decades, chemical oscillators have emerged as a popular tool for the determination of “reactive” analytes due to their great sensitivity toward any kind of external perturbations. They have found application in many fields of applied science enabling relatively easy quantitative and qualitative analyses. In this study influence of pyrocatechol, an important precursor in many organic syntheses, on the pre-oscillatory period of the Bray-Liebhafsky (BL) reaction was examined. The BL reaction was followed by the potentiometric method. In a series of experiments (in a concentration range from 1.5 × 10-5 M to 3 × 10-5 M), pyrocatechol was added 45 minutes after the start of the reaction, causing an immediate appearance of oscillations. For these experimental conditions, the period between the first and second oscillation increases linearly with the added pyrocatechol concentration. The obtained results can be useful for analytical purposes and accordingly, potential determination of unknown pyrocatechol concentration.
PB  - University Library in Kragujevac
PB  - Institute for Information Technologies, University of Kragujevac
C3  - 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, Book of proceedings, September 28-29, 2023, Kragujevac, Serbia
T1  - The influence of pyrocatechol added in pre-oscillatory period on the dynamics of the Bray-Liebhafsky reaction
SP  - 108
EP  - 111
DO  - 10.46793/ICCBI23.108M
ER  - 

@conference{
author = "Maksimović, Jelena and Stevanović, Kristina and Simović-Pavlović, Marina and Pagnacco, Maja",
year = "2023",
abstract = "In the past two decades, chemical oscillators have emerged as a popular tool for the determination of “reactive” analytes due to their great sensitivity toward any kind of external perturbations. They have found application in many fields of applied science enabling relatively easy quantitative and qualitative analyses. In this study influence of pyrocatechol, an important precursor in many organic syntheses, on the pre-oscillatory period of the Bray-Liebhafsky (BL) reaction was examined. The BL reaction was followed by the potentiometric method. In a series of experiments (in a concentration range from 1.5 × 10-5 M to 3 × 10-5 M), pyrocatechol was added 45 minutes after the start of the reaction, causing an immediate appearance of oscillations. For these experimental conditions, the period between the first and second oscillation increases linearly with the added pyrocatechol concentration. The obtained results can be useful for analytical purposes and accordingly, potential determination of unknown pyrocatechol concentration.",
publisher = "University Library in Kragujevac, Institute for Information Technologies, University of Kragujevac",
journal = "2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, Book of proceedings, September 28-29, 2023, Kragujevac, Serbia",
title = "The influence of pyrocatechol added in pre-oscillatory period on the dynamics of the Bray-Liebhafsky reaction",
pages = "108-111",
doi = "10.46793/ICCBI23.108M"
}

Maksimović, J., Stevanović, K., Simović-Pavlović, M.,& Pagnacco, M.. (2023). The influence of pyrocatechol added in pre-oscillatory period on the dynamics of the Bray-Liebhafsky reaction. in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, Book of proceedings, September 28-29, 2023, Kragujevac, Serbia
University Library in Kragujevac., 108-111.
https://doi.org/10.46793/ICCBI23.108M

Maksimović J, Stevanović K, Simović-Pavlović M, Pagnacco M. The influence of pyrocatechol added in pre-oscillatory period on the dynamics of the Bray-Liebhafsky reaction. in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, Book of proceedings, September 28-29, 2023, Kragujevac, Serbia. 2023;:108-111.
doi:10.46793/ICCBI23.108M .

Maksimović, Jelena, Stevanović, Kristina, Simović-Pavlović, Marina, Pagnacco, Maja, "The influence of pyrocatechol added in pre-oscillatory period on the dynamics of the Bray-Liebhafsky reaction" in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, Book of proceedings, September 28-29, 2023, Kragujevac, Serbia (2023):108-111,
https://doi.org/10.46793/ICCBI23.108M . .

TY  - CONF
AU  - Stevanović, Kristina
AU  - Maksimović, Jelena
AU  - Senćanski, Jelena
AU  - Pagnacco, Maja
AU  - Senćanski, Milan
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7292
AB  - The organic pigments offer promising opportunities for developing new sustainable electrode materials for lithium batteries. Some of them have been identified as cathode material with very encouraging reversible lithium ion storage characteristics. One of them is a naturally occurring purpurin extracted from the Madder plant (Rubia tinctorum) for which we confirmed this good electrochemical behavior by cyclic voltammetry. One of the strategies towards obtaining materials with even better characteristics is a structural modification of already existing pigments. Building a theoretical model that could predict the redox properties of these new compounds can be very useful towards achieving that goal. In order to build a 3D QSAR (quantitative structure–activity relationship) model for material redox potential prediction, 9 organic pigments with known redox potentials were extracted from the literature. Based on molecular interaction field (MIF) probes we calculated standard GRIND (grid-independent) descriptors and constructed following principal PLS (partial least squares) model. By validation with the literature data, but also with the obtained experimental data for purpurin, this model proved very reliable in predicting the redox potential. A comparison was also made with the machine learning model that was formed in parallel.
PB  - Belgrade : Institute of Technical Sciences of SASA
C3  - 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts
T1  - QSAR and machine learning models of redox potentials of some organic pigments
SP  - 35
EP  - 35
UR  - https://hdl.handle.net/21.15107/rcub_cer_7292
ER  - 

@conference{
author = "Stevanović, Kristina and Maksimović, Jelena and Senćanski, Jelena and Pagnacco, Maja and Senćanski, Milan",
year = "2023",
abstract = "The organic pigments offer promising opportunities for developing new sustainable electrode materials for lithium batteries. Some of them have been identified as cathode material with very encouraging reversible lithium ion storage characteristics. One of them is a naturally occurring purpurin extracted from the Madder plant (Rubia tinctorum) for which we confirmed this good electrochemical behavior by cyclic voltammetry. One of the strategies towards obtaining materials with even better characteristics is a structural modification of already existing pigments. Building a theoretical model that could predict the redox properties of these new compounds can be very useful towards achieving that goal. In order to build a 3D QSAR (quantitative structure–activity relationship) model for material redox potential prediction, 9 organic pigments with known redox potentials were extracted from the literature. Based on molecular interaction field (MIF) probes we calculated standard GRIND (grid-independent) descriptors and constructed following principal PLS (partial least squares) model. By validation with the literature data, but also with the obtained experimental data for purpurin, this model proved very reliable in predicting the redox potential. A comparison was also made with the machine learning model that was formed in parallel.",
publisher = "Belgrade : Institute of Technical Sciences of SASA",
journal = "21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts",
title = "QSAR and machine learning models of redox potentials of some organic pigments",
pages = "35-35",
url = "https://hdl.handle.net/21.15107/rcub_cer_7292"
}

Stevanović, K., Maksimović, J., Senćanski, J., Pagnacco, M.,& Senćanski, M.. (2023). QSAR and machine learning models of redox potentials of some organic pigments. in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts
Belgrade : Institute of Technical Sciences of SASA., 35-35.
https://hdl.handle.net/21.15107/rcub_cer_7292

Stevanović K, Maksimović J, Senćanski J, Pagnacco M, Senćanski M. QSAR and machine learning models of redox potentials of some organic pigments. in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts. 2023;:35-35.
https://hdl.handle.net/21.15107/rcub_cer_7292 .

Stevanović, Kristina, Maksimović, Jelena, Senćanski, Jelena, Pagnacco, Maja, Senćanski, Milan, "QSAR and machine learning models of redox potentials of some organic pigments" in 21st Young Researchers' Conference Materials Sciences and Engineering : program and the book of abstracts (2023):35-35,
https://hdl.handle.net/21.15107/rcub_cer_7292 .