Hyperbranched polyethyleneimine having 25,000 Da molecular weight was functionalized by a simple sulfopropylation reaction, affording a novel N-sulfopropylated PEI derivative (PEI-SO3-). The successful introduction of N-sulfopropyl and sulfobetaine groups to the amino groups of PEI was spectroscopically confirmed. Furthermore, the antibacterial and anti-cyanobacterial activity of PEI-SO3- in comparison to the parent PEI were investigated on two type heterotrophic bacteria, i. e., Gram (-) Escherichia coli and Gram (+) Staphylococcus Aureus bacteria, and one type of autotrophic cyanobacterium, i. e. Synechococcus sp. PCC 7942. Both PEI-SO3- and PEI showed an enhanced, concentration-dependent antibacterial and anti-cyanobacterial activity against the tested bacteria strains, with PEI-SO3- exhibiting higher activity than the parent PEI, signifying that the introduction of the sulfopropyl and sulfobetaine groups to the PEI amino groups enhanced the antibacterial and the anti-cyanobacterial properties of PEI. In the case of cyanobacteria, PEI-SO3- was found to affect the integrity of the photosynthetic system by the inhibition of Photosystem-II electron transport activity. Cytocompatibility and hemocompatibility studies revealed that PEI-SO3- exhibits high biocompatibility, suggesting that PEI-SO3- could be considered as an attractive antibacterial and anti-cyanobacterial candidate for various applications in the disinfection industry and also against the harmful cyanobacterial blooms.
{"title":"Synthesis of N-Sulfopropylated Hyperbranched Polyethyleneimine with Enhanced Biocompatibility and Antimicrobial Activity.","authors":"Katerina N Panagiotaki, Kyriaki-Marina Lyra, Aggeliki Papavasiliou, Kostas Stamatakis, Zili Sideratou","doi":"10.1002/cplu.202400454","DOIUrl":"10.1002/cplu.202400454","url":null,"abstract":"<p><p>Hyperbranched polyethyleneimine having 25,000 Da molecular weight was functionalized by a simple sulfopropylation reaction, affording a novel N-sulfopropylated PEI derivative (PEI-SO<sub>3</sub> <sup>-</sup>). The successful introduction of N-sulfopropyl and sulfobetaine groups to the amino groups of PEI was spectroscopically confirmed. Furthermore, the antibacterial and anti-cyanobacterial activity of PEI-SO<sub>3</sub> <sup>-</sup> in comparison to the parent PEI were investigated on two type heterotrophic bacteria, i. e., Gram (-) Escherichia coli and Gram (+) Staphylococcus Aureus bacteria, and one type of autotrophic cyanobacterium, i. e. Synechococcus sp. PCC 7942. Both PEI-SO<sub>3</sub> <sup>-</sup> and PEI showed an enhanced, concentration-dependent antibacterial and anti-cyanobacterial activity against the tested bacteria strains, with PEI-SO<sub>3</sub> <sup>-</sup> exhibiting higher activity than the parent PEI, signifying that the introduction of the sulfopropyl and sulfobetaine groups to the PEI amino groups enhanced the antibacterial and the anti-cyanobacterial properties of PEI. In the case of cyanobacteria, PEI-SO<sub>3</sub> <sup>-</sup> was found to affect the integrity of the photosynthetic system by the inhibition of Photosystem-II electron transport activity. Cytocompatibility and hemocompatibility studies revealed that PEI-SO<sub>3</sub> <sup>-</sup> exhibits high biocompatibility, suggesting that PEI-SO<sub>3</sub> <sup>-</sup> could be considered as an attractive antibacterial and anti-cyanobacterial candidate for various applications in the disinfection industry and also against the harmful cyanobacterial blooms.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400454"},"PeriodicalIF":3.0,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142277560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nouf Al Saleh, Lukman O Alimi, Muhammad Jamil, Somayah Qutub, Lamis Berqdar, Salim Al-Babili, Niveen M Khashab
Crystalline ZIF-8 (C-ZIF-8) and amorphous ZIF-8 (Am-ZIF-8) were prepared and investigated to control the germination of Striga hermonthica, a root parasitic plant, which threatens cereal crops production particularly in sub-Saharan Africa. We have demonstrated that Am-ZIF-8 shows a better performance than C-ZIF-8 in inhibiting Striga seeds germination. This efficient performance of Am-ZIF-8 materials can be attributed to the incomplete deprotonation of 2 methylimidazole (2MIM) during amorphization, leading to the presence of unsaturated Zn-N coordination with the uncoordinated -NH groups available to undergo hydrogen bonding with the strigolactone analog GR24 forming a more stable Am-ZIF-8⋅⋅⋅GR24 hydrogen bonded network. We further established that application of ZIF-8 materials generally has no adverse effects on the growth and quality of rice crops.
{"title":"Inhibition of the Germination of Root Parasitic Plants by Zeolitic Imidazolate Framework-8.","authors":"Nouf Al Saleh, Lukman O Alimi, Muhammad Jamil, Somayah Qutub, Lamis Berqdar, Salim Al-Babili, Niveen M Khashab","doi":"10.1002/cplu.202400457","DOIUrl":"10.1002/cplu.202400457","url":null,"abstract":"<p><p>Crystalline ZIF-8 (C-ZIF-8) and amorphous ZIF-8 (Am-ZIF-8) were prepared and investigated to control the germination of Striga hermonthica, a root parasitic plant, which threatens cereal crops production particularly in sub-Saharan Africa. We have demonstrated that Am-ZIF-8 shows a better performance than C-ZIF-8 in inhibiting Striga seeds germination. This efficient performance of Am-ZIF-8 materials can be attributed to the incomplete deprotonation of 2 methylimidazole (2MIM) during amorphization, leading to the presence of unsaturated Zn-N coordination with the uncoordinated -NH groups available to undergo hydrogen bonding with the strigolactone analog GR24 forming a more stable Am-ZIF-8⋅⋅⋅GR24 hydrogen bonded network. We further established that application of ZIF-8 materials generally has no adverse effects on the growth and quality of rice crops.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400457"},"PeriodicalIF":3.0,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142277558","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Converting CO2 into high-value chemical fuels through green photoelectrocatalytic reaction path is considered as a potential strategy to solve energy and environmental problems. In this work, BiVO4/ZIF-8 heterojunctions are prepared by in-situ synthesis of ZIF-8 nanocrystals with unique pore structure on the surface of BiVO4. The experimental results show that the silkworm pupa-like BiVO4 is successfully combined with porous ZIF-8, and the introduction of ZIF-8 can provide more sites for CO2 capture. The optimal composite ratio of 4 : 1-BiVO4/ZIF-8 exhibits excellent CO2 reduction activity and the lowest electrochemical transport resistance. In the electrocatalytic system, the formate Faraday efficiency of 4 : 1-BiVO4/ZIF-8 at -1.0 V vs. RHE is 82.60 %. Furthermore, in the photoelectrocatalytic system, the Faraday efficiency increases to 91.24 % at -0.9 V vs. RHE, which is 10.8 times higher than the pristine BiVO4. The results show that photoelectric synergism can not only reduce energy consumption, but also improve the Faraday efficiency of formate. In addition, the current density did not decrease during 34 h electrolysis, showing long-term stability. This work highlights the importance of the construction of heterojunction to improve the performance of photoelectrocatalytic CO2 reduction.
{"title":"Photoelectrocatalytic CO<sub>2</sub> Reduction to Formate Using a BiVO<sub>4</sub>/ZIF-8 Heterojunction.","authors":"Zhi Yang, Jiaqi Yang, Huimin Yang, Fanfan Gao, Cheng Nan, Rui Chen, Yi Zhang, Xuemei Gao, Yue Yuan, Yibo Jia, Yuanjing Yang","doi":"10.1002/cplu.202400452","DOIUrl":"10.1002/cplu.202400452","url":null,"abstract":"<p><p>Converting CO<sub>2</sub> into high-value chemical fuels through green photoelectrocatalytic reaction path is considered as a potential strategy to solve energy and environmental problems. In this work, BiVO<sub>4</sub>/ZIF-8 heterojunctions are prepared by in-situ synthesis of ZIF-8 nanocrystals with unique pore structure on the surface of BiVO<sub>4</sub>. The experimental results show that the silkworm pupa-like BiVO<sub>4</sub> is successfully combined with porous ZIF-8, and the introduction of ZIF-8 can provide more sites for CO<sub>2</sub> capture. The optimal composite ratio of 4 : 1-BiVO<sub>4</sub>/ZIF-8 exhibits excellent CO<sub>2</sub> reduction activity and the lowest electrochemical transport resistance. In the electrocatalytic system, the formate Faraday efficiency of 4 : 1-BiVO<sub>4</sub>/ZIF-8 at -1.0 V vs. RHE is 82.60 %. Furthermore, in the photoelectrocatalytic system, the Faraday efficiency increases to 91.24 % at -0.9 V vs. RHE, which is 10.8 times higher than the pristine BiVO<sub>4</sub>. The results show that photoelectric synergism can not only reduce energy consumption, but also improve the Faraday efficiency of formate. In addition, the current density did not decrease during 34 h electrolysis, showing long-term stability. This work highlights the importance of the construction of heterojunction to improve the performance of photoelectrocatalytic CO<sub>2</sub> reduction.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400452"},"PeriodicalIF":3.0,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142277559","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The geometry of hydrogen sulfide was studied by calculating potential energy surface (PES) with over 1800 configurations. The calculations were performed at very accurate CCSD(T)/aug-cc-pvz5 level. The most stable geometry on the PES has bond angle (H-S-H) of 92.40° and bond length (S-H) of 1.338 Å. The PES shows that hydrogen sulfide is a quite flexible molecule. Namely, it can change the bonding angle (H-S-H) in the range of 15.6° (from 84.6° to 100.2°) and the bond lengths (S-H) in the range of 0.082 Å (from 1.299 Å to 1.381 Å) with an energy increase of only 1.0 kcal/mol. An influence of hydrogen sulfide geometry on its hydrogen bonds was studied on several hydrogen sulfide/hydrogen sulfide and water/hydrogen sulfide dimers. It showed that the change of hydrogen sulfide geometry does not influence the strength of hydrogen bond. Fully optimized geometries in gas and water solution phases revealed structural differences of both monomers and dimers in gas phase and water phase. SAPT analysis of the optimized dimer geometries showed that in all the dimers electrostatic is the most dominant contribution, while, in the dimers with hydrogen sulfide, the influence of dispersion contribution becomes quite pronounced.
{"title":"How Flexible Is the Hydrogen Sulfide Molecule Structure? Influence of Hydrogen Sulfide Molecule Geometry on Its Hydrogen Bonds.","authors":"Milan R Milovavnović, Snežana D Zarić","doi":"10.1002/cplu.202400511","DOIUrl":"10.1002/cplu.202400511","url":null,"abstract":"<p><p>The geometry of hydrogen sulfide was studied by calculating potential energy surface (PES) with over 1800 configurations. The calculations were performed at very accurate CCSD(T)/aug-cc-pvz5 level. The most stable geometry on the PES has bond angle (H-S-H) of 92.40° and bond length (S-H) of 1.338 Å. The PES shows that hydrogen sulfide is a quite flexible molecule. Namely, it can change the bonding angle (H-S-H) in the range of 15.6° (from 84.6° to 100.2°) and the bond lengths (S-H) in the range of 0.082 Å (from 1.299 Å to 1.381 Å) with an energy increase of only 1.0 kcal/mol. An influence of hydrogen sulfide geometry on its hydrogen bonds was studied on several hydrogen sulfide/hydrogen sulfide and water/hydrogen sulfide dimers. It showed that the change of hydrogen sulfide geometry does not influence the strength of hydrogen bond. Fully optimized geometries in gas and water solution phases revealed structural differences of both monomers and dimers in gas phase and water phase. SAPT analysis of the optimized dimer geometries showed that in all the dimers electrostatic is the most dominant contribution, while, in the dimers with hydrogen sulfide, the influence of dispersion contribution becomes quite pronounced.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400511"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142277557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Dhvani A Patel, Thangaraj Anand, Bigyan R Jali, Suban K Sahoo
The excessive use of antibiotic ofloxacin (Oflx) can cause serious detrimental effects to human health. Therefore, the utmost research priority is required to develop facile methods to detect Oflx. Herein, a V-shaped aggregation-induced emission (AIE) active Schiff base SDANA was introduced for the fluorescent turn-on detection of Oflx. The Schiff base SDANA was synthesized by condensing 4,4'-sulfonyldianiline with two equivalents of 2-hydroxy-1-naphthaldehyde. The nearly non-fluorescent SDANA in DMSO showed strong orange emission with the increase in HEPES buffer (H2O, 10 mM, pH 7.4) fractions in DMSO from 70 %-95 % due to the combined effects of AIE and ESIPT. The DLS and SEM analyses were performed to complement the formation of self-aggregates of SDANA. With the addition of Oflx, the fluorescence emission of AIE luminogen (AIEgen) SDANA (λem=575 nm, λex=400 nm) was blue-shifted and enhanced at 530 nm. The interactions of Oflx over the surface of SDANA aggregates disrupted the intramolecular charge transfer and aggregation morphology of SDANA, which gave a distinct fluorescence response to detect Oflx. The detection limit for Oflx was estimated as 0.81 μM, and the developed probe AIEgen SDANA was applied for the quantification of Oflx in human blood serum.
{"title":"4,4'-Sulfonyldianiline Derived Aggregation-Induced Emission Luminogen for the Detection of Ofloxacin.","authors":"Dhvani A Patel, Thangaraj Anand, Bigyan R Jali, Suban K Sahoo","doi":"10.1002/cplu.202400537","DOIUrl":"10.1002/cplu.202400537","url":null,"abstract":"<p><p>The excessive use of antibiotic ofloxacin (Oflx) can cause serious detrimental effects to human health. Therefore, the utmost research priority is required to develop facile methods to detect Oflx. Herein, a V-shaped aggregation-induced emission (AIE) active Schiff base SDANA was introduced for the fluorescent turn-on detection of Oflx. The Schiff base SDANA was synthesized by condensing 4,4'-sulfonyldianiline with two equivalents of 2-hydroxy-1-naphthaldehyde. The nearly non-fluorescent SDANA in DMSO showed strong orange emission with the increase in HEPES buffer (H<sub>2</sub>O, 10 mM, pH 7.4) fractions in DMSO from 70 %-95 % due to the combined effects of AIE and ESIPT. The DLS and SEM analyses were performed to complement the formation of self-aggregates of SDANA. With the addition of Oflx, the fluorescence emission of AIE luminogen (AIEgen) SDANA (λ<sub>em</sub>=575 nm, λ<sub>ex</sub>=400 nm) was blue-shifted and enhanced at 530 nm. The interactions of Oflx over the surface of SDANA aggregates disrupted the intramolecular charge transfer and aggregation morphology of SDANA, which gave a distinct fluorescence response to detect Oflx. The detection limit for Oflx was estimated as 0.81 μM, and the developed probe AIEgen SDANA was applied for the quantification of Oflx in human blood serum.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400537"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142277556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Solution combustion (SC) remains among the most promising synthetic strategies for the production of crystalline nanopowders from an aqueous medium, due to its easiness, time and cost-effectiveness, scalability and eco-friendliness. In this work, this method was selected to obtain anisometric ceria-based nanoparticles applied as catalysts for the direct synthesis of dimethyl carbonate. The catalytic performances were studied for the ceria and Fe-doped ceria from SC (CeO2-SC, Ce0.9Fe0.1O2-SC) in comparison with the ceria nanorods (CeO2-HT, Ce0.9Fe0.1O2-HT) obtained by hydrothermal (HT) method, one of the most studied systems in the literature. Indeed, the ceria nanoparticles obtained by SC were found to be highly crystalline, platelet-shaped, arranged in a mosaic-like assembly and with smaller crystallite size (≈6 nm vs. ≈17 nm) and higher surface area (80 m2 g-1vs. 26 m2 g-1) for the undoped sample with respect to the Fe-doped counterpart. Although all samples exhibit an anisometric morphology that should favor the exposition of specific crystalline planes, HT-samples showed better performances due to higher oxygen vacancies concentration and lower amount of strong basic and acid sites.
{"title":"Platelet Ceria Catalysts from Solution Combustion and Effect of Iron Doping for Synthesis of Dimethyl Carbonate from CO2","authors":"Nicoletta Rusta, Valentina Mameli, Pier Carlo Ricci, Stefania Porcu, Panpailin Seeharaj, Aryane Marciniak, Evelyn Santos, Odivaldo Cambraia Alves, Claudio Mota, Elisabetta Rombi, Carla Cannas","doi":"10.1002/cplu.202400521","DOIUrl":"https://doi.org/10.1002/cplu.202400521","url":null,"abstract":"Solution combustion (SC) remains among the most promising synthetic strategies for the production of crystalline nanopowders from an aqueous medium, due to its easiness, time and cost-effectiveness, scalability and eco-friendliness. In this work, this method was selected to obtain anisometric ceria-based nanoparticles applied as catalysts for the direct synthesis of dimethyl carbonate. The catalytic performances were studied for the ceria and Fe-doped ceria from SC (CeO2-SC, Ce0.9Fe0.1O2-SC) in comparison with the ceria nanorods (CeO2-HT, Ce0.9Fe0.1O2-HT) obtained by hydrothermal (HT) method, one of the most studied systems in the literature. Indeed, the ceria nanoparticles obtained by SC were found to be highly crystalline, platelet-shaped, arranged in a mosaic-like assembly and with smaller crystallite size (≈6 nm vs. ≈17 nm) and higher surface area (80 m2 g-1vs. 26 m2 g-1) for the undoped sample with respect to the Fe-doped counterpart. Although all samples exhibit an anisometric morphology that should favor the exposition of specific crystalline planes, HT-samples showed better performances due to higher oxygen vacancies concentration and lower amount of strong basic and acid sites.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"102 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142255838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The N→C dative bond (DB), intramolecular chalcogen bond and π conjugation play important roles in determining the structures and properties of some molecular carbon materials and organic/polymeric photovoltaic materials. In this work, the interplay between the N→C dative bond, intramolecular chalcogen bond and π conjugation in the complexes formed by cyclo[18]carbon and C14 polyyne with 1,2,5-chalcogenadiazoles has been investigated in detail by using reliable quantum chemical calculations. This study has made four main findings. First, only the Te-containing complexes bound by N→C dative bonds are much more stable than their corresponding van der Waals (vdW) complexes. Second, in addition to through-bond π conjugations, through-space π conjugations also exist in some Se/Te-containing complexes bound by N→C dative bonds. Third, the cooperativity between intramolecular chalcogen bond, π conjugation between two monomers and N→C dative bond is not very strong and can be ignored. Fourth, compared to π conjugations, intramolecular Ch···C (Ch = O, S, Se, Te) chalcogen bonds play a secondary role in stabilizing the complexes bound by N→C dative bonds. These findings clearly indicate that the role of “conformational lock”, popular in the field of organic optoelectronic materials, may have been greatly overestimated.
{"title":"Interplay between the N→C Dative Bond, Intramolecular Chalcogen Bond and π Conjugation in the Complexes Formed by Cyclo[18]carbon and C14 Polyyne with 1,2,5-Chalcogenadiazoles","authors":"Weizhou Wang, Yu Zhang","doi":"10.1002/cplu.202400557","DOIUrl":"https://doi.org/10.1002/cplu.202400557","url":null,"abstract":"The N→C dative bond (DB), intramolecular chalcogen bond and π conjugation play important roles in determining the structures and properties of some molecular carbon materials and organic/polymeric photovoltaic materials. In this work, the interplay between the N→C dative bond, intramolecular chalcogen bond and π conjugation in the complexes formed by cyclo[18]carbon and C14 polyyne with 1,2,5-chalcogenadiazoles has been investigated in detail by using reliable quantum chemical calculations. This study has made four main findings. First, only the Te-containing complexes bound by N→C dative bonds are much more stable than their corresponding van der Waals (vdW) complexes. Second, in addition to through-bond π conjugations, through-space π conjugations also exist in some Se/Te-containing complexes bound by N→C dative bonds. Third, the cooperativity between intramolecular chalcogen bond, π conjugation between two monomers and N→C dative bond is not very strong and can be ignored. Fourth, compared to π conjugations, intramolecular Ch···C (Ch = O, S, Se, Te) chalcogen bonds play a secondary role in stabilizing the complexes bound by N→C dative bonds. These findings clearly indicate that the role of “conformational lock”, popular in the field of organic optoelectronic materials, may have been greatly overestimated.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"211 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142255836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
John White, Johnathan Graf, Samuel Haines, Noppadon Sathitsuksanoh, Robert Eric Berson, Vance Jaeger
Henry’s law describes the vapor-liquid equilibrium for dilute gases dissolved in a liquid solvent phase. Descriptions of vapor-liquid equilibrium allow the design of improved separations in the food and beverage industry. The consumer experience of taste and odor are greatly affected by the liquid and vapor phase behavior of organic compounds. This study presents a machine learning (ML) based model that allows quick, accurate predictions of Henry’s law constants (kH) for many common organic compounds. Users input only a Simplified Molecular-Input Line-Entry System (SMILES) string or a common English name, and the model returns Henry’s law estimates for compounds in water and ethanol. Training was performed on 5,690 compounds. Training data were gathered from an existing database and were supplemented with quantum mechanical (QM) calculations. An extra trees regression model was generated that predicts kH with a mean absolute error of 1.3 in log space and an R2 of 0.98. The model is applied to common flavor and odor compounds in bourbon whiskey as a test case for food and beverage applications.
{"title":"A QSPR Model for Henry’s Law Constants of Organic Compounds in Water and Ethanol for Distilled Spirits","authors":"John White, Johnathan Graf, Samuel Haines, Noppadon Sathitsuksanoh, Robert Eric Berson, Vance Jaeger","doi":"10.1002/cplu.202400459","DOIUrl":"https://doi.org/10.1002/cplu.202400459","url":null,"abstract":"Henry’s law describes the vapor-liquid equilibrium for dilute gases dissolved in a liquid solvent phase. Descriptions of vapor-liquid equilibrium allow the design of improved separations in the food and beverage industry. The consumer experience of taste and odor are greatly affected by the liquid and vapor phase behavior of organic compounds. This study presents a machine learning (ML) based model that allows quick, accurate predictions of Henry’s law constants (kH) for many common organic compounds. Users input only a Simplified Molecular-Input Line-Entry System (SMILES) string or a common English name, and the model returns Henry’s law estimates for compounds in water and ethanol. Training was performed on 5,690 compounds. Training data were gathered from an existing database and were supplemented with quantum mechanical (QM) calculations. An extra trees regression model was generated that predicts kH with a mean absolute error of 1.3 in log space and an R2 of 0.98. The model is applied to common flavor and odor compounds in bourbon whiskey as a test case for food and beverage applications.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"10 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142255837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Wiktoria Adamowicz, Dr. Kasidid Yaemsunthorn, Dr. Marcin Kobielusz, Prof. Wojciech Macyk
The front cover article describes the recent progress in the field of photocatalytic transformation of organics to valuable chemicals. This comprehensive review highlights how photocatalysis can be involved in selective transformations of organic compounds, including reduction and coupling reactions such as C-C and C-N couplings. By examining intrinsic and extrinsic factors, the authors provide insights into the rational design of efficient and stable photocatalytic systems dedicated to the synthesis of fine chemicals. More details can be found in the Review by Marcin Kobielusz, Wojciech Macyk, and co-workers (DOI: 10.1002/cplu.202400171).