In this study, a two-level factorial design was used to evaluate the significant extraction parameters in achieving higher recovery yield of Cu, Fe, Mn, and Zn contents from Melissa officinalis leaves. The independent parameters were solid-to-solvent ratio, extraction temperature, and duration of extraction. The experimental data obtained were fitted to a first-order polynomial equation using multiple regression analysis and studied by appropriate statistical methods (ANOVA). The optimum extraction conditions were as follows: solid-to-solvent ratio 1:15 g/mL, extraction temperature 100°C, and extraction time 80 min. Under these conditions, the experimental concentrations were in close agreement with the value predicted by the model. The correlation coefficients of 0.9947, 0.9966, 0.9939, and 0.9957 observed between the predicted and actual values for the response variables are evidence that the regression model can represent the experimental data well. Minerals present in the extracts may be maximized when process conditions are carefully adjusted within the reported values.
{"title":"Extraction of selected minerals from Melissa officinalis L. leaves by using two-level factorial design","authors":"Jelena Mitić, Milan Mitić","doi":"10.5937/kgjsci2345051m","DOIUrl":"https://doi.org/10.5937/kgjsci2345051m","url":null,"abstract":"In this study, a two-level factorial design was used to evaluate the significant extraction parameters in achieving higher recovery yield of Cu, Fe, Mn, and Zn contents from Melissa officinalis leaves. The independent parameters were solid-to-solvent ratio, extraction temperature, and duration of extraction. The experimental data obtained were fitted to a first-order polynomial equation using multiple regression analysis and studied by appropriate statistical methods (ANOVA). The optimum extraction conditions were as follows: solid-to-solvent ratio 1:15 g/mL, extraction temperature 100°C, and extraction time 80 min. Under these conditions, the experimental concentrations were in close agreement with the value predicted by the model. The correlation coefficients of 0.9947, 0.9966, 0.9939, and 0.9957 observed between the predicted and actual values for the response variables are evidence that the regression model can represent the experimental data well. Minerals present in the extracts may be maximized when process conditions are carefully adjusted within the reported values.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The objective of the research is to investigate the antimicrobial and antioxidant properties of acetone extracts of the mushrooms Macrolepiota mastoidea, Clitocybe nebularis, Lepista nuda, Chroogomphus helveticus, Lactarius deliciosus, Russula atropurpurea, and Ramaria stricta. The microdilution method was used to determine the minimal inhibitory concentration (MIC) and assess the antimicrobial effects against five bacterial and ten fungal species. Extract of C. helveticus exhibited more powerful antimicrobial properties, with ranged MIC values from 0.16 mg/mL to 10 mg/mL. The assessment of the antioxidant activity involved: measuring the ability to scavenge DPPH radicals, conducting a reducing power assay, and determining the quantities of total phenolics and flavonoids in extracts. The findings of the research indicate that the extract from C. helveticus exhibited greater antioxidant potency (IC50 = 395.15 mg/mL). The strongest effect of reducing power showed extract of C. helveticus. The highest content of total phenols and flavonoids was detected in the extract of C. helveticus.
{"title":"Selected mushrooms as potential sources of antimicrobials and antioxidants","authors":"Jovana Todorović, Nevena Petrović, Marijana Kosanić","doi":"10.5937/kgjsci2345245t","DOIUrl":"https://doi.org/10.5937/kgjsci2345245t","url":null,"abstract":"The objective of the research is to investigate the antimicrobial and antioxidant properties of acetone extracts of the mushrooms Macrolepiota mastoidea, Clitocybe nebularis, Lepista nuda, Chroogomphus helveticus, Lactarius deliciosus, Russula atropurpurea, and Ramaria stricta. The microdilution method was used to determine the minimal inhibitory concentration (MIC) and assess the antimicrobial effects against five bacterial and ten fungal species. Extract of C. helveticus exhibited more powerful antimicrobial properties, with ranged MIC values from 0.16 mg/mL to 10 mg/mL. The assessment of the antioxidant activity involved: measuring the ability to scavenge DPPH radicals, conducting a reducing power assay, and determining the quantities of total phenolics and flavonoids in extracts. The findings of the research indicate that the extract from C. helveticus exhibited greater antioxidant potency (IC50 = 395.15 mg/mL). The strongest effect of reducing power showed extract of C. helveticus. The highest content of total phenols and flavonoids was detected in the extract of C. helveticus.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Katarina Ćirković, Aleksandar Ostojić, Milan Đilas, Ivana Radojević
The microorganisms isolated from water samples at the wastewater treatment facility Kruševac (Serbia) were screened for resistance to heavy metals and antibiotics. Isolates were identified using morphological and biochemical tests, as well as MALDI-TOF. The resistance to heavy metals was evaluated by determining the minimal inhibitory concentration (MIC) and the minimal microbicidal concentration (MMC) using the microdilution method. The minimal inhibitory concentration and disc diffusion methods were used to assess antibiotic resistance. Isolates were identified as Morganella morganii PMFKG-K1, Klebsiella oxytoca PMFKG-K2, K. oxytoca PMFKG-K3, K. oxytoca PMFKG-K4, Serratia liquefaciens PMFKG-K5, S. liquefaciens PMFKG-K6, Escherichia coli PMFKG-K7, and Bacillus cereus PMFKG-K8. The obtained results indicated that most isolates in planktonic form showed resistance in the presence of heavy metals such as Pb2+ , Zn 2+ , Cu2+ , and Mn2+ , but showed sensitivity in the presence of Cd2+ , Hg2+ , and Cr6+ and antibiotics. All isolates exhibited desirable characteristics for potential use in bioremediation.
{"title":"Assessing the impact of heavy metals and antibiotics on bacterial isolates from wastewater treatment plant","authors":"Katarina Ćirković, Aleksandar Ostojić, Milan Đilas, Ivana Radojević","doi":"10.5937/kgjsci2345207c","DOIUrl":"https://doi.org/10.5937/kgjsci2345207c","url":null,"abstract":"The microorganisms isolated from water samples at the wastewater treatment facility Kruševac (Serbia) were screened for resistance to heavy metals and antibiotics. Isolates were identified using morphological and biochemical tests, as well as MALDI-TOF. The resistance to heavy metals was evaluated by determining the minimal inhibitory concentration (MIC) and the minimal microbicidal concentration (MMC) using the microdilution method. The minimal inhibitory concentration and disc diffusion methods were used to assess antibiotic resistance. Isolates were identified as Morganella morganii PMFKG-K1, Klebsiella oxytoca PMFKG-K2, K. oxytoca PMFKG-K3, K. oxytoca PMFKG-K4, Serratia liquefaciens PMFKG-K5, S. liquefaciens PMFKG-K6, Escherichia coli PMFKG-K7, and Bacillus cereus PMFKG-K8. The obtained results indicated that most isolates in planktonic form showed resistance in the presence of heavy metals such as Pb2+ , Zn 2+ , Cu2+ , and Mn2+ , but showed sensitivity in the presence of Cd2+ , Hg2+ , and Cr6+ and antibiotics. All isolates exhibited desirable characteristics for potential use in bioremediation.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Freshwater red algae (Rhodophyta) were surveyed in Serbia by examining 411 localities of 196 springs, streams and rivers during 2017-2022. A total of 80 new records of algae were made: species of the genera with Batrachospermum-like morphology (18), Hildenbrandia rivularis (30), Lemanea sp. (1), L. fluviatilis (2), Paralemanea annulata (15), P. catenata (11) and P. torulosa (3).
{"title":"Updating knowledge on the distribution of red algae (Rhodophyta) in Serbia (Southeast Europe)","authors":"Aleksandra Rakonjac, Snežana Simić","doi":"10.5937/kgjsci2345239r","DOIUrl":"https://doi.org/10.5937/kgjsci2345239r","url":null,"abstract":"Freshwater red algae (Rhodophyta) were surveyed in Serbia by examining 411 localities of 196 springs, streams and rivers during 2017-2022. A total of 80 new records of algae were made: species of the genera with Batrachospermum-like morphology (18), Hildenbrandia rivularis (30), Lemanea sp. (1), L. fluviatilis (2), Paralemanea annulata (15), P. catenata (11) and P. torulosa (3).","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Darko Ašanin, Tina Andrejević, Dušan Milivojević, Nevena Stevanović, Biljana Glišić
The present study reports the synthesis and spectroscopic characterization of dinuclear silver(I) complexes, {[Ag(X-O)(phtz-N)]2(µ-phtz-N,N')2} (X = NO3 - (Ag1) and CF3SO3 - (Ag2), and phtz is phthalazine). The interaction of these two complexes with calf thymus DNA (ct-DNA) and bovine serum albumin (BSA) was investigated to assess their binding affinity to these biomolecules. The binding constants of complexes Ag1 and Ag2 to BSA are found to be higher than those for ct-DNA, being in accordance with their higher affinity toward the studied protein. The values of partition coefficient (logP) for the investigated complexes indicate higher cellular uptake efficiency of Ag1 than Ag2. The in vivo toxicity of the complexes Ag1 and Ag2 against the model organism, Caenorhabditis elegans, was studied to check their therapeutic potential.
{"title":"Dinuclear silver(I) complexes with phthalazine: DNA/BSA binding and in vivo toxicity study","authors":"Darko Ašanin, Tina Andrejević, Dušan Milivojević, Nevena Stevanović, Biljana Glišić","doi":"10.5937/kgjsci2345079a","DOIUrl":"https://doi.org/10.5937/kgjsci2345079a","url":null,"abstract":"The present study reports the synthesis and spectroscopic characterization of dinuclear silver(I) complexes, {[Ag(X-O)(phtz-N)]2(µ-phtz-N,N')2} (X = NO3 - (Ag1) and CF3SO3 - (Ag2), and phtz is phthalazine). The interaction of these two complexes with calf thymus DNA (ct-DNA) and bovine serum albumin (BSA) was investigated to assess their binding affinity to these biomolecules. The binding constants of complexes Ag1 and Ag2 to BSA are found to be higher than those for ct-DNA, being in accordance with their higher affinity toward the studied protein. The values of partition coefficient (logP) for the investigated complexes indicate higher cellular uptake efficiency of Ag1 than Ag2. The in vivo toxicity of the complexes Ag1 and Ag2 against the model organism, Caenorhabditis elegans, was studied to check their therapeutic potential.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138963","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jelena Terzić, Marina Stanković, Olgica Stefanović
In this study, the antibiofilm activity of ethanol, acetone, and ethyl acetate extracts of Lamium album was evaluated against nine clinical strains from human wound swabs and two reference strains. The extracts of L. album exhibited significant antibiofilm activity. The extracts inhibited cell attachment and subsequent biofilm formation. The activity was dose-and strain-dependent, which was confirmed by fluorescence microscopy. The effects on mature biofilms were lower. In addition, the results showed a decrease in bacterial auto-aggregation in the presence of the extracts and no motility reduction. Phytochemical analysis and identification of functional groups by using Fourier Transform Infrared Spectroscopy were also performed. The results obtained in this study provide a basis for further research on this plant species.
{"title":"Antibiofilm activity of Lamium album L. Extracts","authors":"Jelena Terzić, Marina Stanković, Olgica Stefanović","doi":"10.5937/kgjsci2345219t","DOIUrl":"https://doi.org/10.5937/kgjsci2345219t","url":null,"abstract":"In this study, the antibiofilm activity of ethanol, acetone, and ethyl acetate extracts of Lamium album was evaluated against nine clinical strains from human wound swabs and two reference strains. The extracts of L. album exhibited significant antibiofilm activity. The extracts inhibited cell attachment and subsequent biofilm formation. The activity was dose-and strain-dependent, which was confirmed by fluorescence microscopy. The effects on mature biofilms were lower. In addition, the results showed a decrease in bacterial auto-aggregation in the presence of the extracts and no motility reduction. Phytochemical analysis and identification of functional groups by using Fourier Transform Infrared Spectroscopy were also performed. The results obtained in this study provide a basis for further research on this plant species.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Snežana Simić, Aleksandra Rakonjac, Kristina Čabrić, Nevena Đorđević, Predrag Simović, Ana Petrović, Vladica Simić
The Lepenica River is the most important watercourse in the city of Kragujevac. Regardless of its importance, this river and its tributaries are extremely poorly investigated from a biological aspect. Only a few investigations were conducted from the end of the 20th century. After that, only physicochemical and microbiological parameters were monitored by scientists and Public Institutions. Our research was performed in 2021 at five localities at the Lepenica River and included an analysis of phytobenthos, macroinvertebrate, and fish communities, with the aim to assess ecological status/potential according to National Regulative. Our results indicate that the ecological status of this river was good (II class) only at one locality before the industrial and urbanized zone of the city of Kragujevac. From the entrance into the city of Kragujevac, the Lepenica River becomes highly polluted by multiple pollutants and belongs to the V class of ecological potential.
{"title":"Water quality of the Lepenica River: Overview and status in 2021","authors":"Snežana Simić, Aleksandra Rakonjac, Kristina Čabrić, Nevena Đorđević, Predrag Simović, Ana Petrović, Vladica Simić","doi":"10.5937/kgjsci2345355s","DOIUrl":"https://doi.org/10.5937/kgjsci2345355s","url":null,"abstract":"The Lepenica River is the most important watercourse in the city of Kragujevac. Regardless of its importance, this river and its tributaries are extremely poorly investigated from a biological aspect. Only a few investigations were conducted from the end of the 20th century. After that, only physicochemical and microbiological parameters were monitored by scientists and Public Institutions. Our research was performed in 2021 at five localities at the Lepenica River and included an analysis of phytobenthos, macroinvertebrate, and fish communities, with the aim to assess ecological status/potential according to National Regulative. Our results indicate that the ecological status of this river was good (II class) only at one locality before the industrial and urbanized zone of the city of Kragujevac. From the entrance into the city of Kragujevac, the Lepenica River becomes highly polluted by multiple pollutants and belongs to the V class of ecological potential.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jovana Tubić-Vukajlović, Lana Bojović, Nevena Jevremović, Ivan Simić
Mucopolysaccharidosis type II or Hunter syndrome is a hereditary, progressive disease that occurs due to the deposition of acidic glucosaminoglycans in lysosomes, due to hereditary deficits of specific degradation enzymes. A two-year-old boy was hospitalized and diagnosed with macrocephaly, hepatomegaly and at the age of four, an iduronate 2-sulfatase (IDS) gene analysis was performed and a mutation on the 3rd exon (c.262C>T, p.R88C) on the X chromosome was determined. Only four years after the diagnosis of Hunter syndrome, the boy begins to receive enzyme therapy - the drug Elaprase. During the period of receiving therapy, the boy's progression of the disease was significantly reduced.
{"title":"Mucopolysaccharidosis type II (Hunter syndrome) in a boy from the Republic of Serbia: A case report","authors":"Jovana Tubić-Vukajlović, Lana Bojović, Nevena Jevremović, Ivan Simić","doi":"10.5937/kgjsci2345327t","DOIUrl":"https://doi.org/10.5937/kgjsci2345327t","url":null,"abstract":"Mucopolysaccharidosis type II or Hunter syndrome is a hereditary, progressive disease that occurs due to the deposition of acidic glucosaminoglycans in lysosomes, due to hereditary deficits of specific degradation enzymes. A two-year-old boy was hospitalized and diagnosed with macrocephaly, hepatomegaly and at the age of four, an iduronate 2-sulfatase (IDS) gene analysis was performed and a mutation on the 3rd exon (c.262C>T, p.R88C) on the X chromosome was determined. Only four years after the diagnosis of Hunter syndrome, the boy begins to receive enzyme therapy - the drug Elaprase. During the period of receiving therapy, the boy's progression of the disease was significantly reduced.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138952","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Bojana Veljković, Milan Stanković, Mirjana Petrović, Dragana Rančić, Zora Dajić-Stevanović
Inter-population differentiation of the species Rubus idaeus was analyzed based on the morpho-anatomical variability of its seven populations from the mountain regions of southwestern and southeastern Serbia. Results of the morphological analysis showed that the highest average height (123.40 cm) had individuals from the P3 study locality on Mt. Goč, while the lowest (77.00 cm) was from Mt. Kopaonik P5 locality. The longest and the widest leaves had representatives of the P1 population (9.25 and 9.20 cm). The smallest leaves had representatives from the Mt. Kopaonik P5 population (length 6,32 cm; width 5.11 cm). The height of the individual is influenced by ecological factors. PCA showed that the Mt. Golija P4 population is distinguished based on all the tested anatomical characters. In these individuals, the higher values for almost all anatomical examined characters were observed. The analysis of bioclimatic data shows that the highest annual amount of precipitation was recorded exactly for this population. It can be assumed that climate factors greatly contributed to shown morpho-anatomical traits. Observed variability could be explained as an adaptive response to different geographical and recent environmental factors.
{"title":"Wild raspberry from ecologicaly significant areas of Serbia: Phenotypic variability","authors":"Bojana Veljković, Milan Stanković, Mirjana Petrović, Dragana Rančić, Zora Dajić-Stevanović","doi":"10.5937/kgjsci2345299v","DOIUrl":"https://doi.org/10.5937/kgjsci2345299v","url":null,"abstract":"Inter-population differentiation of the species Rubus idaeus was analyzed based on the morpho-anatomical variability of its seven populations from the mountain regions of southwestern and southeastern Serbia. Results of the morphological analysis showed that the highest average height (123.40 cm) had individuals from the P3 study locality on Mt. Goč, while the lowest (77.00 cm) was from Mt. Kopaonik P5 locality. The longest and the widest leaves had representatives of the P1 population (9.25 and 9.20 cm). The smallest leaves had representatives from the Mt. Kopaonik P5 population (length 6,32 cm; width 5.11 cm). The height of the individual is influenced by ecological factors. PCA showed that the Mt. Golija P4 population is distinguished based on all the tested anatomical characters. In these individuals, the higher values for almost all anatomical examined characters were observed. The analysis of bioclimatic data shows that the highest annual amount of precipitation was recorded exactly for this population. It can be assumed that climate factors greatly contributed to shown morpho-anatomical traits. Observed variability could be explained as an adaptive response to different geographical and recent environmental factors.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Slađana Đorđević, Dušan Ćoćić, Muntadar Al-Yassiri, Slavko Radenković, Ralph Puchta
The electronic structure and aromaticity of the [12]infinitene molecule (1) and its formation via the Mallory reaction were studied using density functional theory (DFT). The examined reaction is based on a stepwise cyclization process. The nucleus-independent chemical shifts (NICS) were used to assess the aromatic character of the chemical species involved in the examined reactions. In addition, NICS-Scan, 2D and 3D multidimensional off-nucleus siso(r) magnetic shielding scans were also employed to examine the aromaticity of 1. It was found that the formation of 1 is an endothermal process, as a result of the opposed stabilizing effects of aromaticity and destabilizing effects of planarity distortions found in molecules included in the considered reaction.
{"title":"Electronic structure and aromaticity of [12]infinitene: A DFT study","authors":"Slađana Đorđević, Dušan Ćoćić, Muntadar Al-Yassiri, Slavko Radenković, Ralph Puchta","doi":"10.5937/kgjsci2345029d","DOIUrl":"https://doi.org/10.5937/kgjsci2345029d","url":null,"abstract":"The electronic structure and aromaticity of the [12]infinitene molecule (1) and its formation via the Mallory reaction were studied using density functional theory (DFT). The examined reaction is based on a stepwise cyclization process. The nucleus-independent chemical shifts (NICS) were used to assess the aromatic character of the chemical species involved in the examined reactions. In addition, NICS-Scan, 2D and 3D multidimensional off-nucleus siso(r) magnetic shielding scans were also employed to examine the aromaticity of 1. It was found that the formation of 1 is an endothermal process, as a result of the opposed stabilizing effects of aromaticity and destabilizing effects of planarity distortions found in molecules included in the considered reaction.","PeriodicalId":17829,"journal":{"name":"Kragujevac Journal of Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136138665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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