Abstract In recent years, the demand for environment-friendly products has been on an increasing trend among researchers and industry for sustainable development. Deep eutectic solvents are green solvents which, due to their properties (biodegradability, recyclability, low cost, availability, easy preparation, low toxicity, chemical and thermal stability), can be used in various fields such as polymer chemistry, which includes nanocellulose isolation and polysaccharides processing. Several studies have illustrated the effectiveness of using deep eutectic solvents instead of the conventional reaction system to produce and disperse nanomaterials. This work summarizes the use of deep eutectic solvents in the isolation of cellulosic nanomaterials from different types of biomass. Deep eutectic solvents demonstrate high effectiveness in swelling lignocellulosic biomass and producing cellulose nanomaterials. Overall, deep eutectics solvents represent an innovative and effective pretreatment process for the fractionation of raw cellulose-containing fibres to promote subsequent isolation of nanomaterials made from cellulose.
{"title":"The role of deep eutectic solvents in the production of cellulose nanomaterials from biomass","authors":"V. Jančíková, M. Jablonský","doi":"10.2478/acs-2022-0008","DOIUrl":"https://doi.org/10.2478/acs-2022-0008","url":null,"abstract":"Abstract In recent years, the demand for environment-friendly products has been on an increasing trend among researchers and industry for sustainable development. Deep eutectic solvents are green solvents which, due to their properties (biodegradability, recyclability, low cost, availability, easy preparation, low toxicity, chemical and thermal stability), can be used in various fields such as polymer chemistry, which includes nanocellulose isolation and polysaccharides processing. Several studies have illustrated the effectiveness of using deep eutectic solvents instead of the conventional reaction system to produce and disperse nanomaterials. This work summarizes the use of deep eutectic solvents in the isolation of cellulosic nanomaterials from different types of biomass. Deep eutectic solvents demonstrate high effectiveness in swelling lignocellulosic biomass and producing cellulose nanomaterials. Overall, deep eutectics solvents represent an innovative and effective pretreatment process for the fractionation of raw cellulose-containing fibres to promote subsequent isolation of nanomaterials made from cellulose.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"61 - 71"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46431780","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}
Abstract Measuring of the electromotive force in molten system is used to characterize thermodynamic properties of the system at equilibrium. Values of the electromotive force are very important for the determination of activity and standard electrode potential. Investigation of the electromotive force of Al + TiB2 and Al-Al cell was the main aim of this work leading to the characterization of acid cryolite systems. The measurements were realized using a molten aluminum electrode and the electromotive force of an electrochemical cell was investigated in electrolytes at various molar ratios (NaF/AlF3) at equilibrium. Thermodynamic properties were measured in acid cryolite melts at three different temperatures: 800 °C, 900 °C, and 1000 °C, for all experiments.
{"title":"Thermodynamic characterization of acid cryolite systems","authors":"Michaela Benköová, E. Mališová, J. Híveš","doi":"10.2478/acs-2022-0011","DOIUrl":"https://doi.org/10.2478/acs-2022-0011","url":null,"abstract":"Abstract Measuring of the electromotive force in molten system is used to characterize thermodynamic properties of the system at equilibrium. Values of the electromotive force are very important for the determination of activity and standard electrode potential. Investigation of the electromotive force of Al + TiB2 and Al-Al cell was the main aim of this work leading to the characterization of acid cryolite systems. The measurements were realized using a molten aluminum electrode and the electromotive force of an electrochemical cell was investigated in electrolytes at various molar ratios (NaF/AlF3) at equilibrium. Thermodynamic properties were measured in acid cryolite melts at three different temperatures: 800 °C, 900 °C, and 1000 °C, for all experiments.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"97 - 102"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47513515","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}
Abstract Densities and transport properties (dynamic viscosity) of pure imidazolium ionic liquids 1-butyl-3-methylimidazolium acetate and 1-butyl-3-methylimidazolium dicyanamide and their binary mixtures with water and ethanol were measured within the temperature range of 293.15—333.15 K. Obtained experimental data were used to calculate excess molar volume and viscosity deviation. For the chosen binary mixtures, variations of excess molar volume, partial molar volumes of mixture components and of the viscosity deviation with the binary mixture composition were correlated using the Redlich-Kister equation. In addition, variation of viscosity with the binary mixture composition and temperature was fitted using the Jouyban-Acree model.
{"title":"Binary mixtures containing imidazolium ionic liquids: properties measurement","authors":"P. Steltenpohl, E. Graczová","doi":"10.2478/acs-2022-0003","DOIUrl":"https://doi.org/10.2478/acs-2022-0003","url":null,"abstract":"Abstract Densities and transport properties (dynamic viscosity) of pure imidazolium ionic liquids 1-butyl-3-methylimidazolium acetate and 1-butyl-3-methylimidazolium dicyanamide and their binary mixtures with water and ethanol were measured within the temperature range of 293.15—333.15 K. Obtained experimental data were used to calculate excess molar volume and viscosity deviation. For the chosen binary mixtures, variations of excess molar volume, partial molar volumes of mixture components and of the viscosity deviation with the binary mixture composition were correlated using the Redlich-Kister equation. In addition, variation of viscosity with the binary mixture composition and temperature was fitted using the Jouyban-Acree model.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"18 - 28"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45056105","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}
Abstract Theoretical studies on aniline, phenol, benzenethiol, benzeneselenol, and their corresponding adducts with hydroxyl radical in possible positions on a hydrocarbon ring are presented. Bond dissociation enthalpies, related to radical scavenging of primary antioxidants, were calculated using the M06–2X/6–311+G** method. Calculated data were compared with available experimental data. Preferable homolytic bond dissociation of the presented molecules with OH• through functional groups X—OH followed by the m–OH ones has been confirmed. The highest antioxidant activity among the investigated positions is predicted for benzeneselenol. Also, the formation of non-covalent van der Waals structures has been shown as important in radical scavenging.
{"title":"On the energetics of radical adduct formation of OH• with phenol analogs and aniline","authors":"Dagmar Štellerová, Vladimír Lukes","doi":"10.2478/acs-2022-0002","DOIUrl":"https://doi.org/10.2478/acs-2022-0002","url":null,"abstract":"Abstract Theoretical studies on aniline, phenol, benzenethiol, benzeneselenol, and their corresponding adducts with hydroxyl radical in possible positions on a hydrocarbon ring are presented. Bond dissociation enthalpies, related to radical scavenging of primary antioxidants, were calculated using the M06–2X/6–311+G** method. Calculated data were compared with available experimental data. Preferable homolytic bond dissociation of the presented molecules with OH• through functional groups X—OH followed by the m–OH ones has been confirmed. The highest antioxidant activity among the investigated positions is predicted for benzeneselenol. Also, the formation of non-covalent van der Waals structures has been shown as important in radical scavenging.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"12 - 17"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45355023","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}
Abstract Isoflavones possessing several weak acidic hydroxyl groups can undergo successive deprotonations in aqueous solutions. Therefore, their antioxidant properties cannot be ascribed only to the neutral forms but also to corresponding phenoxide anions. It was already confirmed that isoflavones prefer the formation of dianions in aqueous solution. For eight isoflavones and their preferred (poly)deprotonated forms, thermochemistry of hydrogen atom transfer and electron abstraction was studied in terms of corresponding reaction enthalpies, i.e., O—H bond dissociation enthalpies and ionization potentials. Our results clearly indicate that the increase in negative charge causes significant drop in ionization potential and bond dissociation enthalpy. On the other hand, proton affinities show the opposite trend. Thus, it is unfeasible to find a generally valid trend for dianions — corresponding reaction enthalpies strongly depend on the structure of isoflavone, especially on the number/positions of OH groups.
{"title":"Thermochemistry of antioxidant action of isoflavones and their deprotonated forms in aqueous solution: hydrogen or electron transfer?","authors":"Monika Biela, A. Kleinová, E. Klein","doi":"10.2478/acs-2022-0004","DOIUrl":"https://doi.org/10.2478/acs-2022-0004","url":null,"abstract":"Abstract Isoflavones possessing several weak acidic hydroxyl groups can undergo successive deprotonations in aqueous solutions. Therefore, their antioxidant properties cannot be ascribed only to the neutral forms but also to corresponding phenoxide anions. It was already confirmed that isoflavones prefer the formation of dianions in aqueous solution. For eight isoflavones and their preferred (poly)deprotonated forms, thermochemistry of hydrogen atom transfer and electron abstraction was studied in terms of corresponding reaction enthalpies, i.e., O—H bond dissociation enthalpies and ionization potentials. Our results clearly indicate that the increase in negative charge causes significant drop in ionization potential and bond dissociation enthalpy. On the other hand, proton affinities show the opposite trend. Thus, it is unfeasible to find a generally valid trend for dianions — corresponding reaction enthalpies strongly depend on the structure of isoflavone, especially on the number/positions of OH groups.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"29 - 35"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46899718","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}
Barbora Jankovičová, M. Hutňan, Marianna Czӧlderová, J. Barbušová
Abstract The aim of this study was to evaluate the effect of an enzymatic mixture on the increase of biogas production from lignocellulosic materials as rapeseed straw, maize waste, and wheat straw. For efficient application of the enzymatic mixture, conditions of its use were optimized regarding 50 °C, pH 7 and an enzyme dose of 0.25 % w/v. Biogas potential test confirmed positive effect of the enzymatic mixture on anaerobic digestion of already thermally and alkali pre-treated lignocellulosic materials, as significantly higher biogas production was observed after the enzymatic mixture addition for all monitored substrates. Addition of the enzymatic mixture to the most used substrate at biogas plants — maize silage, had also positive effect on biogas production during the biogas potential test. This fact was not proven during long-term operations of the reactors as the values of total cumulative biogas productions for the whole monitored period from reactors for anaerobic digestion of maize silage with and without addition of enzymatic mixture did not differ significantly.
{"title":"Pre-treatment of lignocellulosic materials by enzymatic mixture to enhance biogas production","authors":"Barbora Jankovičová, M. Hutňan, Marianna Czӧlderová, J. Barbušová","doi":"10.2478/acs-2022-0005","DOIUrl":"https://doi.org/10.2478/acs-2022-0005","url":null,"abstract":"Abstract The aim of this study was to evaluate the effect of an enzymatic mixture on the increase of biogas production from lignocellulosic materials as rapeseed straw, maize waste, and wheat straw. For efficient application of the enzymatic mixture, conditions of its use were optimized regarding 50 °C, pH 7 and an enzyme dose of 0.25 % w/v. Biogas potential test confirmed positive effect of the enzymatic mixture on anaerobic digestion of already thermally and alkali pre-treated lignocellulosic materials, as significantly higher biogas production was observed after the enzymatic mixture addition for all monitored substrates. Addition of the enzymatic mixture to the most used substrate at biogas plants — maize silage, had also positive effect on biogas production during the biogas potential test. This fact was not proven during long-term operations of the reactors as the values of total cumulative biogas productions for the whole monitored period from reactors for anaerobic digestion of maize silage with and without addition of enzymatic mixture did not differ significantly.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"36 - 43"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44880918","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}
Petra Roupcová, H. Kubátová, Katerina Batrlova, K. Klouda
Abstract The paper deals with the formation of nanomaterials (nanoparticles and nanofibers) in the manufacture and use of respiratory protective equipment. It focuses mainly on processes leading to the release of nanoplastics into the workplace and the environment. Based on selected properties of materials used for the manufacture of protective equipment, their stability in the environment is revealed. The paper demonstrates the impact on the environment considering semichronic phytotoxicity of nanoplastics.
{"title":"Nanotextiles — materials suitable for respiratory tract protection but a source of nano- and microplastic particles in the environment","authors":"Petra Roupcová, H. Kubátová, Katerina Batrlova, K. Klouda","doi":"10.2478/acs-2022-0006","DOIUrl":"https://doi.org/10.2478/acs-2022-0006","url":null,"abstract":"Abstract The paper deals with the formation of nanomaterials (nanoparticles and nanofibers) in the manufacture and use of respiratory protective equipment. It focuses mainly on processes leading to the release of nanoplastics into the workplace and the environment. Based on selected properties of materials used for the manufacture of protective equipment, their stability in the environment is revealed. The paper demonstrates the impact on the environment considering semichronic phytotoxicity of nanoplastics.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"44 - 53"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42508923","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}
Abstract Geometries of camptothecin, irinotecan, SN-38, and of their hypothetical Cu(II) complexes were optimized at the B3LYP/6-311G* level of theory. Their electron structure, evaluated in terms of Mulliken population analysis and Quantum Theory of Atoms-in-Molecule, was subsequently related to in vitro cytotoxicity. Electron density transfer from the relevant active sites to Cu decreases in the sequence irinotecan > SN-38 > camptothecin. The absolute values of their metal-ligand interaction energies exhibit the same trend. Discrepancy with the least relative in vitro cytotoxicity of irinotecan can be explained by differences in its pharmacokinetics.
{"title":"DFT studies of camptothecins cytotoxicity III: camptothecin, irinotecan and SN-38","authors":"M. Štekláč, M. Breza","doi":"10.2139/ssrn.4083390","DOIUrl":"https://doi.org/10.2139/ssrn.4083390","url":null,"abstract":"Abstract Geometries of camptothecin, irinotecan, SN-38, and of their hypothetical Cu(II) complexes were optimized at the B3LYP/6-311G* level of theory. Their electron structure, evaluated in terms of Mulliken population analysis and Quantum Theory of Atoms-in-Molecule, was subsequently related to in vitro cytotoxicity. Electron density transfer from the relevant active sites to Cu decreases in the sequence irinotecan > SN-38 > camptothecin. The absolute values of their metal-ligand interaction energies exhibit the same trend. Discrepancy with the least relative in vitro cytotoxicity of irinotecan can be explained by differences in its pharmacokinetics.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"72 - 84"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44371247","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}
Abstract A systematic quantum chemical study of model linear oligomers and their ring-fused (condensed) analogues based on six-membered and five-membered aromatic units is presented. Static electric polarizabilities were calculated for optimal geometries. The dependence of electronic and vibrational polarizability contributions on the molecular size was discussed and polymer limits were estimated. The presence of a diradical electronic structure in fused six-membered compounds significantly increases the polarizability values.
{"title":"Impact of molecular chain length on polarizabilities of model acenes and oligomers","authors":"Matej Uhliar, J. Matúska, D. Cagardová","doi":"10.2478/acs-2022-0013","DOIUrl":"https://doi.org/10.2478/acs-2022-0013","url":null,"abstract":"Abstract A systematic quantum chemical study of model linear oligomers and their ring-fused (condensed) analogues based on six-membered and five-membered aromatic units is presented. Static electric polarizabilities were calculated for optimal geometries. The dependence of electronic and vibrational polarizability contributions on the molecular size was discussed and polymer limits were estimated. The presence of a diradical electronic structure in fused six-membered compounds significantly increases the polarizability values.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"117 - 122"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48966142","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}
Zuzana Kubová, Tomáš Pagáč, J. Víglaš, P. Olejníková
Abstract Filamentous fungi are crucial for recycling of organic material in nature. In natural habitats, they cope with many stress factors and therefore their adaptation ability to various conditions is very high. Trichoderma sp., fungi used in agriculture as biocontrol agent, are exposed to a variety of toxic molecules including pesticides and fungicides. They have to fight with toxic molecules using stress adaptation mechanisms known as the stress response. Adaptation of fungi to stress, especially to chemical stress, is not well studied in environmental fungal strains. Moreover, the adaptation process presents a risk of resistance mechanism induction to antifungal agents. Such resistant strains could be spread in the environment. This work aims to contribute to the knowledge of the adaptation process spread throughout the fungal kingdom. Transcriptional response of ABC transporters, the main detoxification efflux pumps of subfamily B and G in presence of antifungal agents, is shown. On the other hand, as azoles are the most commonly used antifungal structures in clinical practice and agriculture, changes in important fungal ergosterol biosynthesis genes as a result of their exposure to various azoles structure are highlighted.
{"title":"Detoxification and adaptation mechanisms of Trichoderma atroviride to antifungal agents","authors":"Zuzana Kubová, Tomáš Pagáč, J. Víglaš, P. Olejníková","doi":"10.2478/acs-2022-0010","DOIUrl":"https://doi.org/10.2478/acs-2022-0010","url":null,"abstract":"Abstract Filamentous fungi are crucial for recycling of organic material in nature. In natural habitats, they cope with many stress factors and therefore their adaptation ability to various conditions is very high. Trichoderma sp., fungi used in agriculture as biocontrol agent, are exposed to a variety of toxic molecules including pesticides and fungicides. They have to fight with toxic molecules using stress adaptation mechanisms known as the stress response. Adaptation of fungi to stress, especially to chemical stress, is not well studied in environmental fungal strains. Moreover, the adaptation process presents a risk of resistance mechanism induction to antifungal agents. Such resistant strains could be spread in the environment. This work aims to contribute to the knowledge of the adaptation process spread throughout the fungal kingdom. Transcriptional response of ABC transporters, the main detoxification efflux pumps of subfamily B and G in presence of antifungal agents, is shown. On the other hand, as azoles are the most commonly used antifungal structures in clinical practice and agriculture, changes in important fungal ergosterol biosynthesis genes as a result of their exposure to various azoles structure are highlighted.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":"15 1","pages":"85 - 96"},"PeriodicalIF":0.8,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42707386","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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