Jovanović, Maja

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orcid::0000-0002-0780-9801
  • Jovanović, Maja (6)
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Author's Bibliography

Diurnal, Temporal and Spatial Variations of Main Air Pollutants Before and during Emergency Lockdown in the City of Novi Sad (Serbia)

Davidović, Miloš D.; Dmitrašinović, Sonja; Jovanović, Maja; Radonić, Jelena; Jovašević-Stojanović, Milena

(2021)

TY  - JOUR
AU  - Davidović, Miloš D.
AU  - Dmitrašinović, Sonja
AU  - Jovanović, Maja
AU  - Radonić, Jelena
AU  - Jovašević-Stojanović, Milena
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9553
AB  - Changes in air pollution in the region of the city of Novi Sad due to the COVID-19 induced state of emergency were evaluated while using data from permanently operating air quality monitoring stations belonging to the national, regional, and local networks, as well as ad hoc deployed low-cost particulate matter (PM) sensors. The low-cost sensors were collocated with reference gravimetric pumps. The starting idea for this research was to determine if and to what extent a massive change of anthropogenic activities introduced by lockdown could be observed in main air pollutants levels. An analysis of the data showed that fine and coarse particulate matter, as well as SO2 levels, did not change noticeably, compared to the pre-lockdown period. Isolated larger peaks in PM pollution were traced back to the Aralkum Desert episode. The reduced movement of vehicles and reduced industrial and construction activities during the lockdown in Novi Sad led to a reduction and a more uniform profile of the PM2.5 levels during the period between morning and afternoon air pollution peak, approximately during typical working hours. Daily profiles of NO2, NO, and NOX during the state of emergency proved lower levels during most hours of the day, due to restrictions on vehicular movement. CO during the state of the emergency mainly exhibited a lower level during night. Pollutants having transportation-dominated source profiles exhibited a decrease in level, while pollutants with domestic heating source profiles mostly exhibited a constant level. Considering local sources in Novi Sad, slight to moderate air quality improvement was observed after the lockdown as compared with days before. Furthermore, PM low-cost sensors’ usefulness in air quality assessment was confirmed, as they increase spatial resolution, but it is necessary to calibrate them at the deployment location.
T2  - Applied Sciences
T1  - Diurnal, Temporal and Spatial Variations of Main Air Pollutants Before and during Emergency Lockdown in the City of Novi Sad (Serbia)
VL  - 11
IS  - 3
SP  - 1212
DO  - 10.3390/app11031212
ER  - 
@article{
author = "Davidović, Miloš D. and Dmitrašinović, Sonja and Jovanović, Maja and Radonić, Jelena and Jovašević-Stojanović, Milena",
year = "2021",
abstract = "Changes in air pollution in the region of the city of Novi Sad due to the COVID-19 induced state of emergency were evaluated while using data from permanently operating air quality monitoring stations belonging to the national, regional, and local networks, as well as ad hoc deployed low-cost particulate matter (PM) sensors. The low-cost sensors were collocated with reference gravimetric pumps. The starting idea for this research was to determine if and to what extent a massive change of anthropogenic activities introduced by lockdown could be observed in main air pollutants levels. An analysis of the data showed that fine and coarse particulate matter, as well as SO2 levels, did not change noticeably, compared to the pre-lockdown period. Isolated larger peaks in PM pollution were traced back to the Aralkum Desert episode. The reduced movement of vehicles and reduced industrial and construction activities during the lockdown in Novi Sad led to a reduction and a more uniform profile of the PM2.5 levels during the period between morning and afternoon air pollution peak, approximately during typical working hours. Daily profiles of NO2, NO, and NOX during the state of emergency proved lower levels during most hours of the day, due to restrictions on vehicular movement. CO during the state of the emergency mainly exhibited a lower level during night. Pollutants having transportation-dominated source profiles exhibited a decrease in level, while pollutants with domestic heating source profiles mostly exhibited a constant level. Considering local sources in Novi Sad, slight to moderate air quality improvement was observed after the lockdown as compared with days before. Furthermore, PM low-cost sensors’ usefulness in air quality assessment was confirmed, as they increase spatial resolution, but it is necessary to calibrate them at the deployment location.",
journal = "Applied Sciences",
title = "Diurnal, Temporal and Spatial Variations of Main Air Pollutants Before and during Emergency Lockdown in the City of Novi Sad (Serbia)",
volume = "11",
number = "3",
pages = "1212",
doi = "10.3390/app11031212"
}
Davidović, M. D., Dmitrašinović, S., Jovanović, M., Radonić, J.,& Jovašević-Stojanović, M.. (2021). Diurnal, Temporal and Spatial Variations of Main Air Pollutants Before and during Emergency Lockdown in the City of Novi Sad (Serbia). in Applied Sciences, 11(3), 1212.
https://doi.org/10.3390/app11031212
Davidović MD, Dmitrašinović S, Jovanović M, Radonić J, Jovašević-Stojanović M. Diurnal, Temporal and Spatial Variations of Main Air Pollutants Before and during Emergency Lockdown in the City of Novi Sad (Serbia). in Applied Sciences. 2021;11(3):1212.
doi:10.3390/app11031212 .
Davidović, Miloš D., Dmitrašinović, Sonja, Jovanović, Maja, Radonić, Jelena, Jovašević-Stojanović, Milena, "Diurnal, Temporal and Spatial Variations of Main Air Pollutants Before and during Emergency Lockdown in the City of Novi Sad (Serbia)" in Applied Sciences, 11, no. 3 (2021):1212,
https://doi.org/10.3390/app11031212 . .
2
2
2

Comparison of fine particulate matter level, chemical content and oxidative potential derived from two dissimilar urban environments

Jovanović, Maja; Savić, Jasmina; Kovačević, Renata; Tasić, Viša; Todorović, Žaklina; Stevanović, Svetlana; Manojlović, Dragan D.; Jovašević-Stojanović, Milena

(2020)

TY  - JOUR
AU  - Jovanović, Maja
AU  - Savić, Jasmina
AU  - Kovačević, Renata
AU  - Tasić, Viša
AU  - Todorović, Žaklina
AU  - Stevanović, Svetlana
AU  - Manojlović, Dragan D.
AU  - Jovašević-Stojanović, Milena
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3820
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8750
AB  - Urban airborne particles contain a wide spectrum of components, known to have harmful effects on human health. This study reports a detailed investigation of fine particulate matter (PM2.5), chemical content and oxidative potential derived from two different urban environments. During summer and winter, 20-day campaigns were conducted at Belgrade city center (urban-background site – UB) and Bor (urban-industrial site – UI). Using various analytical techniques, carbonaceous compounds, water-soluble inorganic ions, major and trace elements were determined, while the oxidative potential of PM2.5 was estimated by dichloro-dihydro-fluorescein diacetate (DCFH-DA) assay (OPDCFH values). The mean PM2.5 concentrations in both urban environments were above the recommended daily value, and the dominant PM2.5 mass contributor was organic matter (29–55%). The OC/EC ratio was significantly higher at UB site during winter, which was an indication of a considerable contribution of secondary organic carbon to the overall organic carbon (OC). Water-soluble organic carbon (WSOC) was also higher at UB than at UI site, and it probably came from the same sources as OC. In general, the different partition of secondary organic aerosol (SOA) in warm and cold periods affected the number of organic components. Sulfates and nitrates were the most abundant ions at both sites and they counted approximately 40% (summer) and 50% (winter) of total ions. Further, the concentrations of the most elements, particularly some potentially carcinogenic elements such as As, Cd and Pb were significantly higher at UI, due to the emissions from the copper smelter complex in the vicinity. The mean OPDCFH values were similar during the summer at both sampling sites, whereas a statistically significant difference between sites was noticed in favor of UB environment in winter.
T2  - Science of the Total Environment
T1  - Comparison of fine particulate matter level, chemical content and oxidative potential derived from two dissimilar urban environments
VL  - 708
SP  - 135209
DO  - 10.1016/j.scitotenv.2019.135209
ER  - 
@article{
author = "Jovanović, Maja and Savić, Jasmina and Kovačević, Renata and Tasić, Viša and Todorović, Žaklina and Stevanović, Svetlana and Manojlović, Dragan D. and Jovašević-Stojanović, Milena",
year = "2020",
abstract = "Urban airborne particles contain a wide spectrum of components, known to have harmful effects on human health. This study reports a detailed investigation of fine particulate matter (PM2.5), chemical content and oxidative potential derived from two different urban environments. During summer and winter, 20-day campaigns were conducted at Belgrade city center (urban-background site – UB) and Bor (urban-industrial site – UI). Using various analytical techniques, carbonaceous compounds, water-soluble inorganic ions, major and trace elements were determined, while the oxidative potential of PM2.5 was estimated by dichloro-dihydro-fluorescein diacetate (DCFH-DA) assay (OPDCFH values). The mean PM2.5 concentrations in both urban environments were above the recommended daily value, and the dominant PM2.5 mass contributor was organic matter (29–55%). The OC/EC ratio was significantly higher at UB site during winter, which was an indication of a considerable contribution of secondary organic carbon to the overall organic carbon (OC). Water-soluble organic carbon (WSOC) was also higher at UB than at UI site, and it probably came from the same sources as OC. In general, the different partition of secondary organic aerosol (SOA) in warm and cold periods affected the number of organic components. Sulfates and nitrates were the most abundant ions at both sites and they counted approximately 40% (summer) and 50% (winter) of total ions. Further, the concentrations of the most elements, particularly some potentially carcinogenic elements such as As, Cd and Pb were significantly higher at UI, due to the emissions from the copper smelter complex in the vicinity. The mean OPDCFH values were similar during the summer at both sampling sites, whereas a statistically significant difference between sites was noticed in favor of UB environment in winter.",
journal = "Science of the Total Environment",
title = "Comparison of fine particulate matter level, chemical content and oxidative potential derived from two dissimilar urban environments",
volume = "708",
pages = "135209",
doi = "10.1016/j.scitotenv.2019.135209"
}
Jovanović, M., Savić, J., Kovačević, R., Tasić, V., Todorović, Ž., Stevanović, S., Manojlović, D. D.,& Jovašević-Stojanović, M.. (2020). Comparison of fine particulate matter level, chemical content and oxidative potential derived from two dissimilar urban environments. in Science of the Total Environment, 708, 135209.
https://doi.org/10.1016/j.scitotenv.2019.135209
Jovanović M, Savić J, Kovačević R, Tasić V, Todorović Ž, Stevanović S, Manojlović DD, Jovašević-Stojanović M. Comparison of fine particulate matter level, chemical content and oxidative potential derived from two dissimilar urban environments. in Science of the Total Environment. 2020;708:135209.
doi:10.1016/j.scitotenv.2019.135209 .
Jovanović, Maja, Savić, Jasmina, Kovačević, Renata, Tasić, Viša, Todorović, Žaklina, Stevanović, Svetlana, Manojlović, Dragan D., Jovašević-Stojanović, Milena, "Comparison of fine particulate matter level, chemical content and oxidative potential derived from two dissimilar urban environments" in Science of the Total Environment, 708 (2020):135209,
https://doi.org/10.1016/j.scitotenv.2019.135209 . .
1
1
1

In search of an optimal in-field calibration method of low-cost gas sensors for ambient air pollutants: Comparison of linear, multilinear and artificial neural network approaches

Topalović, Dušan; Davidović, Miloš D.; Jovanović, Maja; Bartonova, Alena; Ristovski, Zoran; Jovašević-Stojanović, Milena

(2019)

TY  - JOUR
AU  - Topalović, Dušan
AU  - Davidović, Miloš D.
AU  - Jovanović, Maja
AU  - Bartonova, Alena
AU  - Ristovski, Zoran
AU  - Jovašević-Stojanović, Milena
PY  - 2019
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8372
AB  - The current compliance networks of automatic air-quality monitoring stations in large urban environments are not sufficient to provide spatial and temporal measurement resolution for realistic assessment of personal exposure to pollutants. Small low-cost sensor platforms with greater mobility and expected lower maintenance costs, are increasingly being used as a supplement to compliance monitoring stations. However, low-cost sensor platforms usually provide data with uncertain precision. To improve the precision, these sensor platforms require in-field calibration. Our paper aims to demonstrate that data from each individual sensor system can be corrected using that sensor system's own data to achieve much improved data quality compared to a reference. However, in this procedure, there are practical difficulties such as individual sensor outputs from the multi-sensor system not being sufficiently available due to malfunctions for instance. We explore how this can be dealt with. In our opinion, this is a novel approach, of practical importance both to users and manufacturers. We present a detailed comparative analysis of Linear Regression (univariate), Multivariate Linear Regression and Artificial Neural Networks used with a specific aim of calibrating field-deployed low-cost CO and O3 sensors. For Artificial Neural Network models, the performance of three common training algorithms was compared (Levenberg-Marquardt, Resilient back-propagation and Conjugate Gradient Powell-Beale algorithm). Data for this study were obtained from two campaigns conducted with 25 multi-sensor AQMESH v.3.5 platforms used within the activities of the CITI-SENSE project. The platforms were co-located to reference gas monitors at the Automatic Monitoring Station Stari Grad, in Belgrade, Serbia. This paper demonstrates that Multivariate Linear Regression and Artificial Neural Network calibration models can improve the output signal. This improvement can be measured by changes in the median and interquartile ranges of statistical parameters used for model evaluation. Artificial Neural Networks showed the best results compared to Linear Regression and Multivariate Linear Regression models. The best predictors for CO, in addition to CO low-cost sensor data, were PM2.5 and NO2, while for O3, in addition to O3 low-cost sensor data, the most suitable input predictors were NO and aH. Based on residual error analysis, we have shown that for CO and O3, a certain range of concentrations exists in which calibrated values differ by less than 10% from the reference method results. In addition, it was noted that for all models, CO sensors consistently showed lower variability between platforms compared to O3 sensors. © 2019 Elsevier Ltd
T2  - Atmospheric Environment
T1  - In search of an optimal in-field calibration method of low-cost gas sensors for ambient air pollutants: Comparison of linear, multilinear and artificial neural network approaches
VL  - 213
SP  - 640
EP  - 658
DO  - 10.1016/j.atmosenv.2019.06.028
ER  - 
@article{
author = "Topalović, Dušan and Davidović, Miloš D. and Jovanović, Maja and Bartonova, Alena and Ristovski, Zoran and Jovašević-Stojanović, Milena",
year = "2019",
abstract = "The current compliance networks of automatic air-quality monitoring stations in large urban environments are not sufficient to provide spatial and temporal measurement resolution for realistic assessment of personal exposure to pollutants. Small low-cost sensor platforms with greater mobility and expected lower maintenance costs, are increasingly being used as a supplement to compliance monitoring stations. However, low-cost sensor platforms usually provide data with uncertain precision. To improve the precision, these sensor platforms require in-field calibration. Our paper aims to demonstrate that data from each individual sensor system can be corrected using that sensor system's own data to achieve much improved data quality compared to a reference. However, in this procedure, there are practical difficulties such as individual sensor outputs from the multi-sensor system not being sufficiently available due to malfunctions for instance. We explore how this can be dealt with. In our opinion, this is a novel approach, of practical importance both to users and manufacturers. We present a detailed comparative analysis of Linear Regression (univariate), Multivariate Linear Regression and Artificial Neural Networks used with a specific aim of calibrating field-deployed low-cost CO and O3 sensors. For Artificial Neural Network models, the performance of three common training algorithms was compared (Levenberg-Marquardt, Resilient back-propagation and Conjugate Gradient Powell-Beale algorithm). Data for this study were obtained from two campaigns conducted with 25 multi-sensor AQMESH v.3.5 platforms used within the activities of the CITI-SENSE project. The platforms were co-located to reference gas monitors at the Automatic Monitoring Station Stari Grad, in Belgrade, Serbia. This paper demonstrates that Multivariate Linear Regression and Artificial Neural Network calibration models can improve the output signal. This improvement can be measured by changes in the median and interquartile ranges of statistical parameters used for model evaluation. Artificial Neural Networks showed the best results compared to Linear Regression and Multivariate Linear Regression models. The best predictors for CO, in addition to CO low-cost sensor data, were PM2.5 and NO2, while for O3, in addition to O3 low-cost sensor data, the most suitable input predictors were NO and aH. Based on residual error analysis, we have shown that for CO and O3, a certain range of concentrations exists in which calibrated values differ by less than 10% from the reference method results. In addition, it was noted that for all models, CO sensors consistently showed lower variability between platforms compared to O3 sensors. © 2019 Elsevier Ltd",
journal = "Atmospheric Environment",
title = "In search of an optimal in-field calibration method of low-cost gas sensors for ambient air pollutants: Comparison of linear, multilinear and artificial neural network approaches",
volume = "213",
pages = "640-658",
doi = "10.1016/j.atmosenv.2019.06.028"
}
Topalović, D., Davidović, M. D., Jovanović, M., Bartonova, A., Ristovski, Z.,& Jovašević-Stojanović, M.. (2019). In search of an optimal in-field calibration method of low-cost gas sensors for ambient air pollutants: Comparison of linear, multilinear and artificial neural network approaches. in Atmospheric Environment, 213, 640-658.
https://doi.org/10.1016/j.atmosenv.2019.06.028
Topalović D, Davidović MD, Jovanović M, Bartonova A, Ristovski Z, Jovašević-Stojanović M. In search of an optimal in-field calibration method of low-cost gas sensors for ambient air pollutants: Comparison of linear, multilinear and artificial neural network approaches. in Atmospheric Environment. 2019;213:640-658.
doi:10.1016/j.atmosenv.2019.06.028 .
Topalović, Dušan, Davidović, Miloš D., Jovanović, Maja, Bartonova, Alena, Ristovski, Zoran, Jovašević-Stojanović, Milena, "In search of an optimal in-field calibration method of low-cost gas sensors for ambient air pollutants: Comparison of linear, multilinear and artificial neural network approaches" in Atmospheric Environment, 213 (2019):640-658,
https://doi.org/10.1016/j.atmosenv.2019.06.028 . .
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19

Measurements of Oxidative Potential of Particulate Matter at Belgrade Tunnel; Comparison of BPEAnit, DTT and DCFH Assays

Jovanović, Maja; Savić, Jasmina; Salimi, Farhad; Stevanović, Svetlana; Brown, Reece A.; Jovašević-Stojanović, Milena; Manojlovic, Dragan; Bartonova, Alena; Bottle, Steven; Ristovski, Zoran

(2019)

TY  - JOUR
AU  - Jovanović, Maja
AU  - Savić, Jasmina
AU  - Salimi, Farhad
AU  - Stevanović, Svetlana
AU  - Brown, Reece A.
AU  - Jovašević-Stojanović, Milena
AU  - Manojlovic, Dragan
AU  - Bartonova, Alena
AU  - Bottle, Steven
AU  - Ristovski, Zoran
PY  - 2019
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8677
AB  - To estimate the oxidative potential (OP) of particulate matter (PM), two commonly used cell-free, molecular probes were applied: dithiothreitol (DTT) and dichloro-dihydro-fluorescein diacetate (DCFH-DA), and their performance was compared with 9,10-bis (phenylethynyl) anthracene-nitroxide (BPEAnit). To the best of our knowledge, this is the first study in which the performance of the DTT and DCFH has been compared with the BPEAnit probe. The average concentrations of PM, organic carbon (OC) and elemental carbon (EC) for fine (PM2.5) and coarse (PM10) particles were determined. The results were 44.8 ± 13.7, 9.8 ± 5.1 and 9.3 ± 4.8 µg·m−3 for PM2.5 and 75.5 ± 25.1, 16.3 ± 8.7 and 11.8 ± 5.3 µg·m−3 for PM10, respectively, for PM, OC and EC. The water-soluble organic carbon (WSOC) fraction accounted for 42 ± 14% and 28 ± 9% of organic carbon in PM2.5 and PM10, respectively. The average volume normalized OP values for the three assays depended on both the sampling periods and the PM fractions. The OPBPEAnit had its peak at 2 p.m.; in the afternoon, it was three times higher compared to the morning and late afternoon values. The DCFH and BPEAnit results were correlated (r = 0.64), while there was no good agreement between the BPEAnit and the DTT (r = 0.14). The total organic content of PM does not necessarily represent oxidative capacity and it shows varying correlation with the OP. With respect to the two PM fractions studied, the OP was mostly associated with smaller particles.
T2  - International Journal of Environmental Research and Public Health
T1  - Measurements of Oxidative Potential of Particulate Matter at Belgrade Tunnel; Comparison of BPEAnit, DTT and DCFH Assays
VL  - 16
IS  - 24
SP  - 4906
DO  - 10.3390/ijerph16244906
ER  - 
@article{
author = "Jovanović, Maja and Savić, Jasmina and Salimi, Farhad and Stevanović, Svetlana and Brown, Reece A. and Jovašević-Stojanović, Milena and Manojlovic, Dragan and Bartonova, Alena and Bottle, Steven and Ristovski, Zoran",
year = "2019",
abstract = "To estimate the oxidative potential (OP) of particulate matter (PM), two commonly used cell-free, molecular probes were applied: dithiothreitol (DTT) and dichloro-dihydro-fluorescein diacetate (DCFH-DA), and their performance was compared with 9,10-bis (phenylethynyl) anthracene-nitroxide (BPEAnit). To the best of our knowledge, this is the first study in which the performance of the DTT and DCFH has been compared with the BPEAnit probe. The average concentrations of PM, organic carbon (OC) and elemental carbon (EC) for fine (PM2.5) and coarse (PM10) particles were determined. The results were 44.8 ± 13.7, 9.8 ± 5.1 and 9.3 ± 4.8 µg·m−3 for PM2.5 and 75.5 ± 25.1, 16.3 ± 8.7 and 11.8 ± 5.3 µg·m−3 for PM10, respectively, for PM, OC and EC. The water-soluble organic carbon (WSOC) fraction accounted for 42 ± 14% and 28 ± 9% of organic carbon in PM2.5 and PM10, respectively. The average volume normalized OP values for the three assays depended on both the sampling periods and the PM fractions. The OPBPEAnit had its peak at 2 p.m.; in the afternoon, it was three times higher compared to the morning and late afternoon values. The DCFH and BPEAnit results were correlated (r = 0.64), while there was no good agreement between the BPEAnit and the DTT (r = 0.14). The total organic content of PM does not necessarily represent oxidative capacity and it shows varying correlation with the OP. With respect to the two PM fractions studied, the OP was mostly associated with smaller particles.",
journal = "International Journal of Environmental Research and Public Health",
title = "Measurements of Oxidative Potential of Particulate Matter at Belgrade Tunnel; Comparison of BPEAnit, DTT and DCFH Assays",
volume = "16",
number = "24",
pages = "4906",
doi = "10.3390/ijerph16244906"
}
Jovanović, M., Savić, J., Salimi, F., Stevanović, S., Brown, R. A., Jovašević-Stojanović, M., Manojlovic, D., Bartonova, A., Bottle, S.,& Ristovski, Z.. (2019). Measurements of Oxidative Potential of Particulate Matter at Belgrade Tunnel; Comparison of BPEAnit, DTT and DCFH Assays. in International Journal of Environmental Research and Public Health, 16(24), 4906.
https://doi.org/10.3390/ijerph16244906
Jovanović M, Savić J, Salimi F, Stevanović S, Brown RA, Jovašević-Stojanović M, Manojlovic D, Bartonova A, Bottle S, Ristovski Z. Measurements of Oxidative Potential of Particulate Matter at Belgrade Tunnel; Comparison of BPEAnit, DTT and DCFH Assays. in International Journal of Environmental Research and Public Health. 2019;16(24):4906.
doi:10.3390/ijerph16244906 .
Jovanović, Maja, Savić, Jasmina, Salimi, Farhad, Stevanović, Svetlana, Brown, Reece A., Jovašević-Stojanović, Milena, Manojlovic, Dragan, Bartonova, Alena, Bottle, Steven, Ristovski, Zoran, "Measurements of Oxidative Potential of Particulate Matter at Belgrade Tunnel; Comparison of BPEAnit, DTT and DCFH Assays" in International Journal of Environmental Research and Public Health, 16, no. 24 (2019):4906,
https://doi.org/10.3390/ijerph16244906 . .
11
12
11

Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study

Ajaj, Ismail; Markovski, Jasmina S.; Rancic, Milica; Mijin, Dušan Ž.; Milčić, Miloš K.; Jovanović, Maja; Marinković, Aleksandar D.

(2015)

TY  - JOUR
AU  - Ajaj, Ismail
AU  - Markovski, Jasmina S.
AU  - Rancic, Milica
AU  - Mijin, Dušan Ž.
AU  - Milčić, Miloš K.
AU  - Jovanović, Maja
AU  - Marinković, Aleksandar D.
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/746
AB  - The state of the tautomeric equilibria of 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles, 2-PY/6-PY, was evaluated using experimental and theoretical methodology. The experimental data were interpreted with the aid of time-dependent density functional (TD-DFT) method. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Baders analysis. Linear solvation energy relationships (LSER) rationalized solvent influence on tautomeric equilibrium. Linear free energy relationships (LFERs) were applied to the substituent-induced NMR chemical shifts (SCS) using SSP (single substituent parameter) and DSP (dual substituent parameter) model. Theoretical calculations and obtained correlations gave insight into the influence of molecular conformation on the transmission of substituent electronic effects, as well as on different solvent solute interactions, and the state of tautomeric equilibrium. (C) 2015 Elsevier B.V. All rights reserved.
T2  - Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
T1  - Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study
VL  - 150
SP  - 575
EP  - 585
DO  - 10.1016/j.saa.2015.05.055
ER  - 
@article{
author = "Ajaj, Ismail and Markovski, Jasmina S. and Rancic, Milica and Mijin, Dušan Ž. and Milčić, Miloš K. and Jovanović, Maja and Marinković, Aleksandar D.",
year = "2015",
abstract = "The state of the tautomeric equilibria of 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles, 2-PY/6-PY, was evaluated using experimental and theoretical methodology. The experimental data were interpreted with the aid of time-dependent density functional (TD-DFT) method. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Baders analysis. Linear solvation energy relationships (LSER) rationalized solvent influence on tautomeric equilibrium. Linear free energy relationships (LFERs) were applied to the substituent-induced NMR chemical shifts (SCS) using SSP (single substituent parameter) and DSP (dual substituent parameter) model. Theoretical calculations and obtained correlations gave insight into the influence of molecular conformation on the transmission of substituent electronic effects, as well as on different solvent solute interactions, and the state of tautomeric equilibrium. (C) 2015 Elsevier B.V. All rights reserved.",
journal = "Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy",
title = "Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study",
volume = "150",
pages = "575-585",
doi = "10.1016/j.saa.2015.05.055"
}
Ajaj, I., Markovski, J. S., Rancic, M., Mijin, D. Ž., Milčić, M. K., Jovanović, M.,& Marinković, A. D.. (2015). Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy, 150, 575-585.
https://doi.org/10.1016/j.saa.2015.05.055
Ajaj I, Markovski JS, Rancic M, Mijin DŽ, Milčić MK, Jovanović M, Marinković AD. Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy. 2015;150:575-585.
doi:10.1016/j.saa.2015.05.055 .
Ajaj, Ismail, Markovski, Jasmina S., Rancic, Milica, Mijin, Dušan Ž., Milčić, Miloš K., Jovanović, Maja, Marinković, Aleksandar D., "Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study" in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy, 150 (2015):575-585,
https://doi.org/10.1016/j.saa.2015.05.055 . .
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Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study

Ajaj, Ismail; Markovski, Jasmina S.; Markovic, Jelena; Jovanović, Maja; Milčić, Miloš K.; Assaleh, Fathi; Marinković, Aleksandar D.

(2014)

TY  - JOUR
AU  - Ajaj, Ismail
AU  - Markovski, Jasmina S.
AU  - Markovic, Jelena
AU  - Jovanović, Maja
AU  - Milčić, Miloš K.
AU  - Assaleh, Fathi
AU  - Marinković, Aleksandar D.
PY  - 2014
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5453
AB  - The tautomeric equilibria between 2-pyridone and 2-hydroxypyridine forms of methoxy, chloro, and nitro derivatives of 3-cyano-4-(2-, 3-, and 4-substituted phenyl)-6-phenyl-2(1H)-pyridones were evaluated from UV/Vis spectral data. Linear solvation energy relationships of Kamlet-Taft and Catalan-rationalized solvent have influence on tautomeric equilibria. Transmission of substituent effect was analyzed by the Hammett equation. Quantum chemical calculations were performed by density functional theory (B3LYP). The experimental data were interpreted with the aid of time-dependent density functional method. Electron density distribution was analyzed by Baders analysis. It was found that substituents of different electronic properties change the extent of conjugation, and affect intramolecular charge transfer character. Theoretical calculations and experimental results gave insight into the influence of the molecular conformation on the transmission of substituent effects, as well as on contribution of different solvent-solute interactions.
T2  - Structural Chemistry
T1  - Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study
VL  - 25
IS  - 4
SP  - 1257
EP  - 1270
DO  - 10.1007/s11224-014-0401-y
ER  - 
@article{
author = "Ajaj, Ismail and Markovski, Jasmina S. and Markovic, Jelena and Jovanović, Maja and Milčić, Miloš K. and Assaleh, Fathi and Marinković, Aleksandar D.",
year = "2014",
abstract = "The tautomeric equilibria between 2-pyridone and 2-hydroxypyridine forms of methoxy, chloro, and nitro derivatives of 3-cyano-4-(2-, 3-, and 4-substituted phenyl)-6-phenyl-2(1H)-pyridones were evaluated from UV/Vis spectral data. Linear solvation energy relationships of Kamlet-Taft and Catalan-rationalized solvent have influence on tautomeric equilibria. Transmission of substituent effect was analyzed by the Hammett equation. Quantum chemical calculations were performed by density functional theory (B3LYP). The experimental data were interpreted with the aid of time-dependent density functional method. Electron density distribution was analyzed by Baders analysis. It was found that substituents of different electronic properties change the extent of conjugation, and affect intramolecular charge transfer character. Theoretical calculations and experimental results gave insight into the influence of the molecular conformation on the transmission of substituent effects, as well as on contribution of different solvent-solute interactions.",
journal = "Structural Chemistry",
title = "Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study",
volume = "25",
number = "4",
pages = "1257-1270",
doi = "10.1007/s11224-014-0401-y"
}
Ajaj, I., Markovski, J. S., Markovic, J., Jovanović, M., Milčić, M. K., Assaleh, F.,& Marinković, A. D.. (2014). Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study. in Structural Chemistry, 25(4), 1257-1270.
https://doi.org/10.1007/s11224-014-0401-y
Ajaj I, Markovski JS, Markovic J, Jovanović M, Milčić MK, Assaleh F, Marinković AD. Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study. in Structural Chemistry. 2014;25(4):1257-1270.
doi:10.1007/s11224-014-0401-y .
Ajaj, Ismail, Markovski, Jasmina S., Markovic, Jelena, Jovanović, Maja, Milčić, Miloš K., Assaleh, Fathi, Marinković, Aleksandar D., "Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study" in Structural Chemistry, 25, no. 4 (2014):1257-1270,
https://doi.org/10.1007/s11224-014-0401-y . .
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