Non-isocyanate polyurethanes (NIPUs, polyhydroxyurethanes, PHUs), have emerged as sustainable alternatives to conventional isocyanate-polyol polyurethanes. However, the permanent cross-links in traditional linear, crosslinked polyhydroxyurethane polymer networks hinder their recyclability for high-value applications. In this study, we provide a comprehensive overview of polyhydroxyurethane vitrimers – polymers with intrinsic recyclability – containing dynamic covalent adaptable bonds that allow them to be reprocessed or self-healed under external stimuli such as heat or solvents. These materials exhibit a unique combination of the attributes of thermosets, such as improved heat stability, solvent resistance or enhanced mechanical properties, and the reprocessability of thermoplastics. Various strategies have been explored to enable the reprocessability of PHUs. External catalysts, such as 4-(dimethylamino)pyridine (DMAP) have been used to facilitate exchange reactions and promote reprocessing. Additionally, the use of functionalized silica nanoparticles as reinforcing fillers has influenced the material’s behavior during reprocessing. Another method involved the incorporation of dynamic disulfide bonds to expedite reprocessing times for PHU networks, while dissociative dynamic chemistry has enabled self-healing behavior in certain partially cross-linked NIPUs. These advancements demonstrate the potential for tailoring the reprocessability and mechanical attributes of NIPUs, paving the way for sustainable and versatile polymeric materials, and addressing the environmental concerns associated with traditional polyurethanes.
{"title":"Reprocessable Non-Isocyanate Polyurethane Vitrimers","authors":"Chrobok Anna, Kiełkiewicz Damian, Siewniak Agnieszka","doi":"10.17352/ojc.000032","DOIUrl":"https://doi.org/10.17352/ojc.000032","url":null,"abstract":"Non-isocyanate polyurethanes (NIPUs, polyhydroxyurethanes, PHUs), have emerged as sustainable alternatives to conventional isocyanate-polyol polyurethanes. However, the permanent cross-links in traditional linear, crosslinked polyhydroxyurethane polymer networks hinder their recyclability for high-value applications. In this study, we provide a comprehensive overview of polyhydroxyurethane vitrimers – polymers with intrinsic recyclability – containing dynamic covalent adaptable bonds that allow them to be reprocessed or self-healed under external stimuli such as heat or solvents. These materials exhibit a unique combination of the attributes of thermosets, such as improved heat stability, solvent resistance or enhanced mechanical properties, and the reprocessability of thermoplastics. Various strategies have been explored to enable the reprocessability of PHUs. External catalysts, such as 4-(dimethylamino)pyridine (DMAP) have been used to facilitate exchange reactions and promote reprocessing. Additionally, the use of functionalized silica nanoparticles as reinforcing fillers has influenced the material’s behavior during reprocessing. Another method involved the incorporation of dynamic disulfide bonds to expedite reprocessing times for PHU networks, while dissociative dynamic chemistry has enabled self-healing behavior in certain partially cross-linked NIPUs. These advancements demonstrate the potential for tailoring the reprocessability and mechanical attributes of NIPUs, paving the way for sustainable and versatile polymeric materials, and addressing the environmental concerns associated with traditional polyurethanes.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"23 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136194201","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}
Obviously, BaTixFe12-(4/3)xO19 Hexagonal nanocrystals are excellent candidates as photocatalysts in water purification, as well as using them as electrode materials for supercapacitors and energy storage applications. M-Type Hexagonal nanoparticles (BaTixFe12-(4/3)xO19, 0 ≤ x ≤ 1) with the magneto-plumbite structure were formerly synthesized by co-precipitation procedure and investigated by several techniques such as XRD, FT-IR, Raman, Photoluminescence and UV-VL. XRD and FT-IR confirmed the structure, and Raman spectra showed 12 characterizing summits. Photoluminescence emission spectra indicated two summits at 448 and 501 nm. Optical UV-VL spectroscopic analysis parameters showed dependence on λ and x. Obviously, BaTi0.75Fe11O19 nanocrystals as a sort of M-Type Hexagonal Ferrites showed excellent Photocatalytic activity on the Degradation of Organic Dyes like; Crystal Violet, Methyl Orange, … etc. Furthermore; these nanocrystals possess excellent electrochemical performance; which in turn introduces these materials for Supercapacitors Applications. Thus, the Photo-catalytic activity of BaTi0.75Fe11O19 nanocrystals for the decolorization of Crystal Violet (CV) dye (1 × 10-5 M) illuminated excellent photocatalytic efficiency reaching ≈ 85%. On the other hand; BaTi0.75Fe11O19 nanoparticles exhibited a specific capacitance of 1858 mF/g at 50 mV/s. The current study introduces promising applications of BaTi0.75Fe11O19 nanoparticles as electrode materials for super capacitance and energy storage.
{"title":"Optical spectroscopic analysis, supercapacitance, photocatalysis of BaTixFe12-(4/3)xO19 hexagonal nanoparticles","authors":"Ghoneim Amina Ibrahim","doi":"10.17352/ojc.000031","DOIUrl":"https://doi.org/10.17352/ojc.000031","url":null,"abstract":"Obviously, BaTixFe12-(4/3)xO19 Hexagonal nanocrystals are excellent candidates as photocatalysts in water purification, as well as using them as electrode materials for supercapacitors and energy storage applications. M-Type Hexagonal nanoparticles (BaTixFe12-(4/3)xO19, 0 ≤ x ≤ 1) with the magneto-plumbite structure were formerly synthesized by co-precipitation procedure and investigated by several techniques such as XRD, FT-IR, Raman, Photoluminescence and UV-VL. XRD and FT-IR confirmed the structure, and Raman spectra showed 12 characterizing summits. Photoluminescence emission spectra indicated two summits at 448 and 501 nm. Optical UV-VL spectroscopic analysis parameters showed dependence on λ and x. Obviously, BaTi0.75Fe11O19 nanocrystals as a sort of M-Type Hexagonal Ferrites showed excellent Photocatalytic activity on the Degradation of Organic Dyes like; Crystal Violet, Methyl Orange, … etc. Furthermore; these nanocrystals possess excellent electrochemical performance; which in turn introduces these materials for Supercapacitors Applications. Thus, the Photo-catalytic activity of BaTi0.75Fe11O19 nanocrystals for the decolorization of Crystal Violet (CV) dye (1 × 10-5 M) illuminated excellent photocatalytic efficiency reaching ≈ 85%. On the other hand; BaTi0.75Fe11O19 nanoparticles exhibited a specific capacitance of 1858 mF/g at 50 mV/s. The current study introduces promising applications of BaTi0.75Fe11O19 nanoparticles as electrode materials for super capacitance and energy storage.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"74 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85508906","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 quality of polluted wastewater processed by conventional Wastewater Treatment Plants (WWTPs) is in some cases insufficient to reach the degree of purity required. Pharmaceuticals are frequently identified in the aquatic environment, owing to their constant release from WWTPs. Thus, in recent years, they are cataloged as pseudo-persistent pollutants having been recognized as potentially harmful to public health and environmental concern. This work has focused on the removal of 3 antihypertensive pharmaceuticals (furosemide, irbesartan, and valsartan) from aqueous waste solutions using a sequential biological-photocatalytic (TiO2/Na2S2O8) treatment under natural sunlight. Pharmaceutical residues were isolated from water by solid phase extraction (SPE) and analyzed by HPLC-QqQ-MS2. Biodegradation was greater than 65% and 70% for irbesartan and furosemide, respectively, while valsartan was highly biodegradable (> 96%). Next, photocatalytic treatment was applied and just 200 kJ m-2 was required to remove 90 % of micropollutants residues from the effluent. Therefore, the coupling of biological treatment to solar heterogeneous photocatalysis constitutes a valuable instrument to detoxify polluted wastewater.
{"title":"Reclamation of wastewater polluted with antihypertensive drug residues by the biological+solar-photocatalytic sequential treatment plant","authors":"Aliste Marina, Pérez-Lucas Gabriel, El Aatik Abderrazak, Hernández Virginia, Navarro Ginés, Fenoll José, Navarro Simón","doi":"10.17352/ojc.000030","DOIUrl":"https://doi.org/10.17352/ojc.000030","url":null,"abstract":"The quality of polluted wastewater processed by conventional Wastewater Treatment Plants (WWTPs) is in some cases insufficient to reach the degree of purity required. Pharmaceuticals are frequently identified in the aquatic environment, owing to their constant release from WWTPs. Thus, in recent years, they are cataloged as pseudo-persistent pollutants having been recognized as potentially harmful to public health and environmental concern. This work has focused on the removal of 3 antihypertensive pharmaceuticals (furosemide, irbesartan, and valsartan) from aqueous waste solutions using a sequential biological-photocatalytic (TiO2/Na2S2O8) treatment under natural sunlight. Pharmaceutical residues were isolated from water by solid phase extraction (SPE) and analyzed by HPLC-QqQ-MS2. Biodegradation was greater than 65% and 70% for irbesartan and furosemide, respectively, while valsartan was highly biodegradable (> 96%). Next, photocatalytic treatment was applied and just 200 kJ m-2 was required to remove 90 % of micropollutants residues from the effluent. Therefore, the coupling of biological treatment to solar heterogeneous photocatalysis constitutes a valuable instrument to detoxify polluted wastewater.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78947374","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}
Background: One of the plants used in Indonesian traditional medicine Libho (Ficus Septica Burm. F) is traditionally used to treat some diseases, including malaria, diarrhea, diabetes, analgesic, antifungal, dysentery, anthelmintic, antioxidant, hemostatic and anti-inflammatory. Purpose: The purpose of the study is to investigate the potential in vitro antioxidant activity assay and phytochemical content of Libho fruits. Methods: Libho leaves powder was extracted with the maceration method Antioxidant activity was evaluated using ABTS cation and CUPRAC radicals. Total phenolic content was determined using the Folin-Ciocalteau method. Meanwhile, the total flavonoid content was determined using the aluminum chloride complex colorimetric method; Results: Extract and fraction of Ficus Septica Burm. F fruits have the strongest antioxidant potential. The ethyl acetate fraction showed the strongest antioxidant activity on both ABTS and CUPRAC radicals with IC50 values of 6.33 ± 0.01 µg/mL and 11.64 ± 0.28 µg/mL, respectively. Ethyl acetate fraction also showed high phenolic and flavonoid content with values of 28 ± 0.05 mg GAE/100 mg sample and 43.08 ± 0.48 mg QE/100 mg sample, respectively. Conclusion: Ethyl acetate fraction has the potential to be used as a source of natural antioxidants and has the potential to be used as a nutraceutical.
{"title":"Antioxidant activity assay and determination of phenolic and flavonoid content of Libho (Ficus Septica Burm. F) fruits","authors":"Yamin Yamin, Andriani Rina, Sabarudin Sabarudin, Haijah Nur, Kasmawati Henny","doi":"10.17352/ojc.000029","DOIUrl":"https://doi.org/10.17352/ojc.000029","url":null,"abstract":"Background: One of the plants used in Indonesian traditional medicine Libho (Ficus Septica Burm. F) is traditionally used to treat some diseases, including malaria, diarrhea, diabetes, analgesic, antifungal, dysentery, anthelmintic, antioxidant, hemostatic and anti-inflammatory. Purpose: The purpose of the study is to investigate the potential in vitro antioxidant activity assay and phytochemical content of Libho fruits. Methods: Libho leaves powder was extracted with the maceration method Antioxidant activity was evaluated using ABTS cation and CUPRAC radicals. Total phenolic content was determined using the Folin-Ciocalteau method. Meanwhile, the total flavonoid content was determined using the aluminum chloride complex colorimetric method; Results: Extract and fraction of Ficus Septica Burm. F fruits have the strongest antioxidant potential. The ethyl acetate fraction showed the strongest antioxidant activity on both ABTS and CUPRAC radicals with IC50 values of 6.33 ± 0.01 µg/mL and 11.64 ± 0.28 µg/mL, respectively. Ethyl acetate fraction also showed high phenolic and flavonoid content with values of 28 ± 0.05 mg GAE/100 mg sample and 43.08 ± 0.48 mg QE/100 mg sample, respectively. Conclusion: Ethyl acetate fraction has the potential to be used as a source of natural antioxidants and has the potential to be used as a nutraceutical.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82380559","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}
Eight new optically pure calixarene derivatives, in which their lower rims were substituted with Evans oxazolidinone or pyranose moieties, are described. All macrocycles were fully characterized by NMR spectroscopy, optical rotation, and elemental analysis. The introduction of chiral auxiliaries reduced the symmetry of the macrocycle as observed by NMR. Stereospecific alkylation on the Evans oxazolidinone moiety allowed the asymmetric introduction of a methyl substituent near a phenolic position of the macrocycle.
{"title":"Synthesis of optically pure calix[4]arenes derived from Evans oxazolidinone and/or pyranose","authors":"Bauder Claude, Sémeril David","doi":"10.17352/ojc.000028","DOIUrl":"https://doi.org/10.17352/ojc.000028","url":null,"abstract":"Eight new optically pure calixarene derivatives, in which their lower rims were substituted with Evans oxazolidinone or pyranose moieties, are described. All macrocycles were fully characterized by NMR spectroscopy, optical rotation, and elemental analysis. The introduction of chiral auxiliaries reduced the symmetry of the macrocycle as observed by NMR. Stereospecific alkylation on the Evans oxazolidinone moiety allowed the asymmetric introduction of a methyl substituent near a phenolic position of the macrocycle.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86456930","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}
Rapid growth in population, Concerns about the industrial revolution, environmental and energy issues are growing, and are urging the use of clean, renewable energy sources to ameliorate the dire situation. Hydrogen is an ideal synthetic fuel because it is light, very broad, and is an oxidation product (water), i.e. environmentally friendly, but storage problems remain [1-3].
{"title":"Nano porous systems for storing hydrogen-based clean fuel","authors":"Prashar Harsh","doi":"10.17352/ojc.000027","DOIUrl":"https://doi.org/10.17352/ojc.000027","url":null,"abstract":"Rapid growth in population, Concerns about the industrial revolution, environmental and energy issues are growing, and are urging the use of clean, renewable energy sources to ameliorate the dire situation. Hydrogen is an ideal synthetic fuel because it is light, very broad, and is an oxidation product (water), i.e. environmentally friendly, but storage problems remain [1-3].","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"136 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73076341","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}
Francesco Saverio Robustelli della Cuna, C. Sturani, Sarah Galfrè, L. Gervasio, C. Sottani, E. Grignani
In this work, we investigated the chemical and physical stability of ambroxol, beclomethasone dipropionate, budesonide and N-acetylcysteine after dilution with Sirmione thermal water, stored in ampoules for aerosol, at room temperature. The chemical stability of all active drugs was evaluated by Ultra-High-Performance Liquid Chromatography tandem mass spectrometry (UHPLC/MS/MS). All samples were analyzed in triplicate at room temperature under normal fluorescent light at 0h, 1h, 6h, 12h, and 24 h. According to the Official Pharmacopoeia of the Italian Republic, the degradation of a molecule that exceeds more than 10% is considered unacceptable. After dilution with thermal water of Sirmione, ambroxol, beclomethasone dipropionate, budesonide, and N-acetylcysteine, were found to be physically stable over the entire study (degradation <3%) at room temperature without any loss of activity.
{"title":"Chemical and physical stability of selected drugs for aerosol therapy with Sirmione thermal water","authors":"Francesco Saverio Robustelli della Cuna, C. Sturani, Sarah Galfrè, L. Gervasio, C. Sottani, E. Grignani","doi":"10.17352/OJC.000026","DOIUrl":"https://doi.org/10.17352/OJC.000026","url":null,"abstract":"In this work, we investigated the chemical and physical stability of ambroxol, beclomethasone dipropionate, budesonide and N-acetylcysteine after dilution with Sirmione thermal water, stored in ampoules for aerosol, at room temperature. The chemical stability of all active drugs was evaluated by Ultra-High-Performance Liquid Chromatography tandem mass spectrometry (UHPLC/MS/MS). All samples were analyzed in triplicate at room temperature under normal fluorescent light at 0h, 1h, 6h, 12h, and 24 h. According to the Official Pharmacopoeia of the Italian Republic, the degradation of a molecule that exceeds more than 10% is considered unacceptable. After dilution with thermal water of Sirmione, ambroxol, beclomethasone dipropionate, budesonide, and N-acetylcysteine, were found to be physically stable over the entire study (degradation <3%) at room temperature without any loss of activity.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"59 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86456248","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}
Pub Date : 2021-05-01Epub Date: 2021-05-26DOI: 10.4236/ojpc.2021.112004
Garcia Mauro, Nathan Black, Eugene Billiot, Fereshteh Billiot, Kevin F Morris, Yayin Fang
In this study, the chiral separation mechanisms of Dansyl amino acids, including Dansyl-Leucine (Dans-Leu), Dansyl-Norleucine (Dans-Nor), Dansyl-Tryptophan (Dans-Trp) and Dansyl-Phenylalanine (Dans-Phe) binding to poly-sodium N-undecanoyl-(L)-Leucylvalinate, poly(SULV), were investigated using molecular dynamics simulations. Micellar electrokinetic chromatography (MEKC) has previously shown that when separating the enantiomers of these aforementioned Dansyl amino acids, the L- enantiomers bind stronger to poly(SULV) than the D- enantiomers. This study aims to investigate the molecular interactions that govern chiral recognition in these systems using computational methods. This study reveals that the computationally-calculated binding free energy values for Dansyl enantiomers binding to poly(SULV) are in agreement with the enantiomeric order produced in experimental MEKC studies. The L- enantiomers of Dans-Leu, Dans-Nor, Dans-Trp, and Dans-Phe binding to their preferred binding pockets in poly(SULV) yielded binding free energy values of -21.8938, -22.1763, -21.3329 and -13.3349 kJ·mol-1, respectively. The D- enantiomers of Dans-Leu, Dans-Nor, Dans-Trp, and Dans-Phe binding to their preferred binding pockets in poly(SULV) yielded binding free energy values of -14.5811, -15.9457, -13.6408, and -12.0959 kJ·mol-1, respectively. Furthermore, hydrogen bonding analyses were used to investigate and elucidate the molecular interactions that govern chiral recognition in these molecular systems.
{"title":"Chiral Recognition of Dansyl Derivatives with an Amino Acid-Based Molecular Micelle: A Molecular Dynamics Investigation.","authors":"Garcia Mauro, Nathan Black, Eugene Billiot, Fereshteh Billiot, Kevin F Morris, Yayin Fang","doi":"10.4236/ojpc.2021.112004","DOIUrl":"https://doi.org/10.4236/ojpc.2021.112004","url":null,"abstract":"<p><p>In this study, the chiral separation mechanisms of Dansyl amino acids, including Dansyl-Leucine (Dans-Leu), Dansyl-Norleucine (Dans-Nor), Dansyl-Tryptophan (Dans-Trp) and Dansyl-Phenylalanine (Dans-Phe) binding to poly-sodium <i>N</i>-undecanoyl-(L)-Leucylvalinate, poly(SULV), were investigated using molecular dynamics simulations. Micellar electrokinetic chromatography (MEKC) has previously shown that when separating the enantiomers of these aforementioned Dansyl amino acids, the L- enantiomers bind stronger to poly(SULV) than the D- enantiomers. This study aims to investigate the molecular interactions that govern chiral recognition in these systems using computational methods. This study reveals that the computationally-calculated binding free energy values for Dansyl enantiomers binding to poly(SULV) are in agreement with the enantiomeric order produced in experimental MEKC studies. The L- enantiomers of Dans-Leu, Dans-Nor, Dans-Trp, and Dans-Phe binding to their preferred binding pockets in poly(SULV) yielded binding free energy values of -21.8938, -22.1763, -21.3329 and -13.3349 kJ·mol<sup>-1</sup>, respectively. The D- enantiomers of Dans-Leu, Dans-Nor, Dans-Trp, and Dans-Phe binding to their preferred binding pockets in poly(SULV) yielded binding free energy values of -14.5811, -15.9457, -13.6408, and -12.0959 kJ·mol<sup>-1</sup>, respectively. Furthermore, hydrogen bonding analyses were used to investigate and elucidate the molecular interactions that govern chiral recognition in these molecular systems.</p>","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"11 2","pages":"64-86"},"PeriodicalIF":0.0,"publicationDate":"2021-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8195262/pdf/nihms-1709197.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39089199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Based on the concepts and vocabulary of the SET model of catalysis a discussion is performed on what properties should characterize a catalyst promoting a reaction such as the one in the title, i.e., the production of methanol from methane in a non-oxidative environment. It is found that the n1 vibration of water (3652 cm-1 ) and the ny4 vibration of methane (1306 cm-1) interact in resonance.
{"title":"A proposal on a catalyst for the reaction methane + water => methanol + hydrogen","authors":"R. Larsson","doi":"10.17352/OJC.000022","DOIUrl":"https://doi.org/10.17352/OJC.000022","url":null,"abstract":"Based on the concepts and vocabulary of the SET model of catalysis a discussion is performed on what properties should characterize a catalyst promoting a reaction such as the one in the title, i.e., the production of methanol from methane in a non-oxidative environment. It is found that the n1 vibration of water (3652 cm-1 ) and the ny4 vibration of methane (1306 cm-1) interact in resonance.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"16 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73138672","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 electronegativity-equalization at several hypothetical stages of chemical reactions is reexamined and phase-equalization in open substrates is explored. The equivalence of the energy and information reactivity criteria is stressed and local energy concept is shown to determine time-evolutions of wavefunction components. Independent sources of information content in electronic states are identifi ed and the need for resultant entropy-information measures in quantum mechanics, combining information contributions due to the classical (probability) and nonclassical (phase/current) distributions, is reemphasized. Limitations for a simultaneous removal of uncertainties in the position and velocity distributions imposed by the Heisenberg indeterminacy principle, are discussed, continuities of the wavefunction modulus and phase components are examined, the convectional character of the local source of resultant gradient information is stressed, and a latent (“horizontal”) probability currents in the stationary quantum states are discussed.
{"title":"Equalization principles in open subsystems, origins of information descriptors and state-continuity relations","authors":"Nalewajski Roman F","doi":"10.17352/ojc.000023","DOIUrl":"https://doi.org/10.17352/ojc.000023","url":null,"abstract":"The electronegativity-equalization at several hypothetical stages of chemical reactions is reexamined and phase-equalization in open substrates is explored. The equivalence of the energy and information reactivity criteria is stressed and local energy concept is shown to determine time-evolutions of wavefunction components. Independent sources of information content in electronic states are identifi ed and the need for resultant entropy-information measures in quantum mechanics, combining information contributions due to the classical (probability) and nonclassical (phase/current) distributions, is reemphasized. Limitations for a simultaneous removal of uncertainties in the position and velocity distributions imposed by the Heisenberg indeterminacy principle, are discussed, continuities of the wavefunction modulus and phase components are examined, the convectional character of the local source of resultant gradient information is stressed, and a latent (“horizontal”) probability currents in the stationary quantum states are discussed.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79856356","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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