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Cover Feature: Probing Self-Assembly of Ammeline in Chloroform and Aqueous Media: Interplay Between Hydrogen Bonding Diversity and Dimerization (ChemPlusChem 12/2024) 封面专题:探究氨酰在氯仿和水介质中的自组装:氢键多样性和二聚化之间的相互作用(ChemPlusChem 12/2024)
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-13 DOI: 10.1002/cplu.202481202
Silvana Carina Pamies, Nélida María Peruchena, Andre Nicolai Petelski
{"title":"Cover Feature: Probing Self-Assembly of Ammeline in Chloroform and Aqueous Media: Interplay Between Hydrogen Bonding Diversity and Dimerization (ChemPlusChem 12/2024)","authors":"Silvana Carina Pamies,&nbsp;Nélida María Peruchena,&nbsp;Andre Nicolai Petelski","doi":"10.1002/cplu.202481202","DOIUrl":"https://doi.org/10.1002/cplu.202481202","url":null,"abstract":"<p>The cover feature shows the structure of ammeline in the center, surrounded by its hydrogen bond palette, which gives rise to all the most stable possibilities of dimerization. In the background are two solvents that can affect the self-recognition of this supramolecular building block: water and chloroform. More information can be found in the Research Article by Andre Nicolai Petelski, Silvana Carina Pamies, and Nélida María Peruchena (DOI: 10.1002/cplu.202400436).<figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"89 12","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.202481202","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142868192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Front Cover: Introducing the Bis(mesitoyl)phosphide Ligand into Dinuclear Trivalent Rare Earth Metal Coordination Chemistry (ChemPlusChem 12/2024) 封面:在双核三价稀土金属配位化学中引入双(mesitoyl)磷化体(ChemPlusChem 12/2024)
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-13 DOI: 10.1002/cplu.202481201
Saroshan Deshapriya, Francis Delano IV, Selvan Demir
{"title":"Front Cover: Introducing the Bis(mesitoyl)phosphide Ligand into Dinuclear Trivalent Rare Earth Metal Coordination Chemistry (ChemPlusChem 12/2024)","authors":"Saroshan Deshapriya,&nbsp;Francis Delano IV,&nbsp;Selvan Demir","doi":"10.1002/cplu.202481201","DOIUrl":"https://doi.org/10.1002/cplu.202481201","url":null,"abstract":"<p><b>The front cover image</b> showcases the first dinuclear trivalent lanthanide complexes with bis(mesitoyl)phosphide ligands, one of which is illuminated. The molecules are grown as yellow plate-shaped crystals, stored in a treasure chest. The rock has engraved magnetic susceptibility data featured through red and blue clams. The swimming fish are releasing bubbles that correspond to the traces of the UV-Vis spectra. The ocean scenery also shows orange spheres symbolizing the lanthanide ions. More information can be found in the Research Article by Selvan Demir, Saroshan Deshapriya, and Francis Delano IV (DOI: 10.1002/cplu.202400311).<figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"89 12","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.202481201","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142868517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Valorization of Industrial Waste Graphite Fines into Graphene Oxide-Based Nanohybrids 工业废石墨粉制备氧化石墨烯基纳米杂化材料的研究。
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-13 DOI: 10.1002/cplu.202400692
Mohammed Subrati, Kyriaki-Marina Lyra, Konstantinos Spyrou, Ilektra Magdalini Toliou, George Petrou, Petros Manganiaris, Aggeliki Papavasiliou, Elias Sakellis, Chrysoula P. Athanasekou, Antonella Glisenti, Zili Sideratou, Fotios Katsaros
{"title":"Valorization of Industrial Waste Graphite Fines into Graphene Oxide-Based Nanohybrids","authors":"Mohammed Subrati,&nbsp;Kyriaki-Marina Lyra,&nbsp;Konstantinos Spyrou,&nbsp;Ilektra Magdalini Toliou,&nbsp;George Petrou,&nbsp;Petros Manganiaris,&nbsp;Aggeliki Papavasiliou,&nbsp;Elias Sakellis,&nbsp;Chrysoula P. Athanasekou,&nbsp;Antonella Glisenti,&nbsp;Zili Sideratou,&nbsp;Fotios Katsaros","doi":"10.1002/cplu.202400692","DOIUrl":"10.1002/cplu.202400692","url":null,"abstract":"<p>The rapid growth of graphite market is highly coupled with the increasing demand for Li-ion grade graphite, the production of which results in significant losses of the graphitic material in the form of graphite fines. Herein, for the first time, we report an effective strategy to utilize industrial waste graphite fines through the development of graphene oxide-based nanohybrids as non-toxic and efficient antibacterial agents. To achieve this, graphene oxide (GO) was initially synthesized using industrial waste graphite fines as a graphitic precursor. Subsequently, hyperbranched polyethyleneimine (PEI), or either of its guanidinylated (GPEI) and <i>N</i>-sulfopropylated (SPEI) derivatives were successfully and homogenously attached onto GO, as confirmed by various characterization techniques, yielding GO-PEI, and novel GO-GPEI and GO-SPEI nanohybrids. The antibacterial activity of these nanohybrids was assessed against Gram (−) <i>Escherichia coli</i> and Gram (+) <i>Staphylococcus Aureus</i> bacteria. Both GO-GPEI and GO-SPEI were found to exhibit higher antibacterial activity, specifically against <i>E. coli</i> bacteria, compared to the pristine GO and GO-PEI nanohybrid, with GO-SPEI being more active than GO-GPEI. Finally, GO-GPEI and GO-SPEI were found to exhibit low cytotoxicity against mammalian cells, signifying that they can be used as potential antibacterial agents in various applications, including those in the disinfection industry.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.202400692","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142816854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Covalent Functionalisation of rGO and Nanodiamonds: Complementary Versatility and Applicability of Azomethine Ylide, Nitrile Oxide and Nitrone 还原氧化石墨烯和纳米金刚石的共价功能化:亚甲酰亚胺、氧化腈和硝酮的互补多功能性和适用性。
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-12 DOI: 10.1002/cplu.202400510
Katia Martina, Silvia Tagliapietra, Federica Calsolaro, Andrei Paraschiv, Mirko Sacco, Federico Picollo, Sofia Sturari, Pietro Arpà, Lorenzo Mino, Alessandro Barge, Giancarlo Cravotto
{"title":"Covalent Functionalisation of rGO and Nanodiamonds: Complementary Versatility and Applicability of Azomethine Ylide, Nitrile Oxide and Nitrone","authors":"Katia Martina,&nbsp;Silvia Tagliapietra,&nbsp;Federica Calsolaro,&nbsp;Andrei Paraschiv,&nbsp;Mirko Sacco,&nbsp;Federico Picollo,&nbsp;Sofia Sturari,&nbsp;Pietro Arpà,&nbsp;Lorenzo Mino,&nbsp;Alessandro Barge,&nbsp;Giancarlo Cravotto","doi":"10.1002/cplu.202400510","DOIUrl":"10.1002/cplu.202400510","url":null,"abstract":"<p>The existing synthetic protocols for the direct functionalization of carbon-based nanomaterials often entail limitations due to their harsh reaction conditions, which require the use of high temperatures for extended periods. This study aims to overcome these limitations by developing mild and efficient synthetic protocols around 1,3-dipolar cycloaddition. Beginning with the well-established azomethine ylide derivatization, we progress to the utilization of nitrile oxide, and of nitrone derivatives for the functionalization of reduced graphene oxide (rGO) as well as of nanodiamonds (NDs). This comparative work employs both classical heating and microwave activation with the aim of reducing reaction times and enhancing efficacy. Results demonstrate that nitrone can react at 60 °C and that the reaction temperature may be decreased to 30 °C with nitrile oxide. Excellent progress was made in reducing the large excess of dipoles typically required for derivatization. Nitrile oxide was proved to be the most efficient in terms of derivatization degree, while nitrone was the most versatile reagent, facilitating the decoration of the carbon nanolayer with disubstituted dihydroisoxazole. To accurately assess the degree of functionalization, the reaction products underwent characterization using various spectroscopic and analytical techniques. Additionally, an indirect evaluation of the reaction outcome was conducted through Fmoc deprotection and quantification.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.202400510","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142816852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Diffusion Coefficient Analysis by Dynamic Light Scattering Enables Determination of Critical Micelle Concentration 动态光散射扩散系数分析可以确定临界胶束浓度。
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-11 DOI: 10.1002/cplu.202400645
Lena Nielinger, Katharina Alker, Wolf Hiller, Leonhard H. Urner
{"title":"Diffusion Coefficient Analysis by Dynamic Light Scattering Enables Determination of Critical Micelle Concentration","authors":"Lena Nielinger,&nbsp;Katharina Alker,&nbsp;Wolf Hiller,&nbsp;Leonhard H. Urner","doi":"10.1002/cplu.202400645","DOIUrl":"10.1002/cplu.202400645","url":null,"abstract":"<p>The critical micelle concentration is an important property of supramolecular detergents. Two dynamic light scattering approaches have been developed for critical micelle concentration analysis, i. e., concentration-dependent light scattering intensity analysis and diffusion coefficient analysis. Their utility as complementary tools for a reproducible determination of critical micelle concentration remains to be clarified. Herein, we address the question which of the two approaches is more suitable for obtaining reproducible critical micelle concentration values. We systematically compare both approaches in context with common detergent classes and benchmark utility by means of literature values. Our results show that the diffusion coefficient analysis delivers reproducible critical micelle concentration values in aqueous solutions. Our findings outline a roadmap to guide the critical micelle concentration analysis of detergents by dynamic light scattering in the future.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.202400645","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142805652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chemically Crosslinked Alginate Hydrogel with Polyaziridine: Effects on Physicochemical Properties and Promising Applications 聚氮吡啶交联藻酸盐水凝胶:对其理化性质的影响及其应用前景。
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-10 DOI: 10.1002/cplu.202400649
Chaehoon Lee, Giacomo Fiocco, Barbara Vigani, Teresa Recca, Chiara Milanese, Chiara Delledonne, Maurizio Licchelli, Silvia Rossi, Yongjae Chung, Francesca Volpi, Maduka L. Weththimuni, Marco Malagodi
{"title":"Chemically Crosslinked Alginate Hydrogel with Polyaziridine: Effects on Physicochemical Properties and Promising Applications","authors":"Chaehoon Lee,&nbsp;Giacomo Fiocco,&nbsp;Barbara Vigani,&nbsp;Teresa Recca,&nbsp;Chiara Milanese,&nbsp;Chiara Delledonne,&nbsp;Maurizio Licchelli,&nbsp;Silvia Rossi,&nbsp;Yongjae Chung,&nbsp;Francesca Volpi,&nbsp;Maduka L. Weththimuni,&nbsp;Marco Malagodi","doi":"10.1002/cplu.202400649","DOIUrl":"10.1002/cplu.202400649","url":null,"abstract":"<p>Alginate biopolymer is widely employed in many industrial fields thanks to its pleasing features of biodegradability, biocompatibility, low toxicity, and relatively low cost. The gelling process of alginate with divalent cations is fairly simple and thus it is used as a versatile biomaterial to tailor the desired mechanical and moisture properties. This study focused on developing new gel formulations to enhance the properties of calcium-alginate hydrogel (CA). The newly synthesized hydrogels, referred to as CA-CHEM gels, were chemically cross-linked with different ratios of pentaerythritol tris[3-(1-aziridinyl)propionate] (PTAP) through the reaction between the carboxylic groups of alginate and aziridines of PTAP. The reaction was successfully monitored by NMR. The new CA-CHEM gels were chemically characterized using FTIR-ATR, while SEM analysis confirmed the changes in the porosity and homogeneity of the network. Additionally, thermogravimetric analyses and mechanical properties showed improvement in degradation stability and in structural strength, compared to plain CA, with an increasing PTAP content up to 1 % w/w. Finally, the new CA-CHEM gels effectively controlled water absorption and release. In particular, CA-CHEM-1 performed as the most controlled system, making it promising for delivering aqueous cleaning solutions on water-sensitive surfaces such as a wooden historical musical instrument.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.202400649","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142798742","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Catalytic Oxidation of Kraft Lignin in a Trickle-Bed Continuous Reactor 滴流床连续反应器中硫酸盐木质素的催化氧化。
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-10 DOI: 10.1002/cplu.202400730
Antonio Hernandez Mañas, Léa Vilcocq, Pascal Fongarland, Laurent Djakovitch
{"title":"Catalytic Oxidation of Kraft Lignin in a Trickle-Bed Continuous Reactor","authors":"Antonio Hernandez Mañas,&nbsp;Léa Vilcocq,&nbsp;Pascal Fongarland,&nbsp;Laurent Djakovitch","doi":"10.1002/cplu.202400730","DOIUrl":"10.1002/cplu.202400730","url":null,"abstract":"<p>For the first time, the catalytic oxidation of Kraft lignin over a solid heterogeneous catalyst was studied in a continuous lab-scale trickle-bed reactor. This catalytic process is able to depolymerize Kraft lignin and produce phenolic compounds of interest such as vanillin. The impact of operating conditions such as temperature, residence time, contact time, catalyst loading and lignin concentration was evaluated. The formation of vanillin, the main phenolic compound detected in reaction products, was favored at medium temperature (200 °C), short contact time (&lt;1g<sub>cat</sub>.min.g<sub>feed</sub><sup>−1</sup>), high catalyst loading (32 g) and low lignin concentration (5 g.L<sup>−1</sup>). The vanillin productivity is 30 times higher in a continuous fixed bed reactor than in a batch reactor.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142798738","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}
引用次数: 0
Multistep Removal System of Gaseous Toluene: Adsorption, Electrochemical, and Photolytic Treatments 气态甲苯的多步去除系统:吸附、电化学和光解处理。
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-03 DOI: 10.1002/cplu.202400532
Karla Verónica Bolaños-Romero, Rosa Luz López-Carbajal, Antonia Sandoval-González, Goldie Oza, Juan Manríquez Rocha, Susana Citlaly Gaucin-Gutiérrez, Issis Claudette Romero-Ibarra, Roberto Fernando Frausto-Castillo, Joaquín Rodríguez-López, Erika Bustos Bustos
{"title":"Multistep Removal System of Gaseous Toluene: Adsorption, Electrochemical, and Photolytic Treatments","authors":"Karla Verónica Bolaños-Romero,&nbsp;Rosa Luz López-Carbajal,&nbsp;Antonia Sandoval-González,&nbsp;Goldie Oza,&nbsp;Juan Manríquez Rocha,&nbsp;Susana Citlaly Gaucin-Gutiérrez,&nbsp;Issis Claudette Romero-Ibarra,&nbsp;Roberto Fernando Frausto-Castillo,&nbsp;Joaquín Rodríguez-López,&nbsp;Erika Bustos Bustos","doi":"10.1002/cplu.202400532","DOIUrl":"10.1002/cplu.202400532","url":null,"abstract":"<p>A large amount of atmospheric emissions result from various anthropogenic activities worldwide. Given the complexity of volatile organic compounds (VOCs) and their different adsorption capacities, redox potentials, and photolytic properties, an air purification system for the removal of VOCs that combines multiple physical processes was proposed in this study using toluene as an example. These processes include, in the first step, an adsorption treatment (AT) with activated carbon (AC), where toluene adsorption results from the insertion of aromatic rings (nonpolar groups) between the graphitic carbon planes, as demonstrated by the Raman spectroscopy; in the second step, electrochemical treatment (ECT) using TiO<sub>2,nt</sub>|Ti||SS-304 electrodes applying an electric field to accelerate the oxidation of toluene through the production of free radicals (⋅OH), hydroperoxyl radicals and benzyl groups, followed by the rupture of aromatic rings to generate aliphatic compounds and the consequent mineralization to CO, CO<sub>2</sub>, and H<sub>2</sub>O; in the third step, photolytic treatment (PT) with a 254-nm UV lamp for toluene degradation is used, which is influenced by the addition of radicals, such as ⋅OH or ⋅O<sup>−</sup><sub>2ad</sub>, to transform toluene into either benzene or phenol. The multistep system integrating AT, ECT and PT was more efficient overall (99.58 %) than the individual treatments (AT=50.29 %, ECT=44.38 %, and PT=52.71 %) as evaluated by gas chromatography with a BID detector; it showed enhanced efficiency enabled by the synergistic effects of combining multiple technologies to enhance the overall toluene degradation efficiency and flexibility. The multistage systems can be adapted to specific contamination conditions and process requirements with the generation of residual toluene, phenol, and aliphatic compounds and possible mineralization to molecules such as CO<sub>2</sub>, CO, and H<sub>2</sub>O. This small and portable multistep system provides a novel approach for treating outdoor and/or indoor air contaminated with toluene.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764637","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}
引用次数: 0
Alternating and Pulsed Current Electrolysis for Atom Transfer Radical Polymerization 交变和脉冲电流电解用于原子转移自由基聚合。
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-02 DOI: 10.1002/cplu.202400661
Dr. Francesco De Bon, Alexandre Vaz Simões, Prof. Armenio C. Serra, Prof. Jorge F. J. Coelho
{"title":"Alternating and Pulsed Current Electrolysis for Atom Transfer Radical Polymerization","authors":"Dr. Francesco De Bon,&nbsp;Alexandre Vaz Simões,&nbsp;Prof. Armenio C. Serra,&nbsp;Prof. Jorge F. J. Coelho","doi":"10.1002/cplu.202400661","DOIUrl":"10.1002/cplu.202400661","url":null,"abstract":"<p>This <i>concept</i> focuses on the application of alternating current (AC) and pulsed electrolysis in Atom Transfer Radical Polymerization (ATRP) for polymer synthesis. AC electrolysis, which oscillates between reduction and oxidation, can be tuned to increase selectivity for a specific reaction pathway, minimize side reactions, and improve product selectivity and reagent conversion. Pulsed electrolysis can also be used to sustain electrochemical reactions in ATRP. The challenges and limitations associated with AC electrolysis are discussed along with an outlook on future developments in polymer synthesis and related applications. A concise overview of recent developments in electro-organic synthesis using AC electrolysis will be provided.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764632","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}
引用次数: 0
Noncovalent Bonding in d and f-Type Coordination Compounds and Lattices. A Case Study d型和f型配位化合物和晶格中的非共价键。案例研究。
IF 3 4区 化学
ChemPlusChem Pub Date : 2024-12-01 DOI: 10.1002/cplu.202400632
Ana Maria Toader, Maria Cristina Buta, Fanica Cimpoesu, Marilena Ferbinteanu
{"title":"Noncovalent Bonding in d and f-Type Coordination Compounds and Lattices. A Case Study","authors":"Ana Maria Toader,&nbsp;Maria Cristina Buta,&nbsp;Fanica Cimpoesu,&nbsp;Marilena Ferbinteanu","doi":"10.1002/cplu.202400632","DOIUrl":"10.1002/cplu.202400632","url":null,"abstract":"<p>Using as example the [Fe(bpca)(<i>μ</i>-bpca)Gd(NO<sub>3</sub>)<sub>4</sub>]×4CH<sub>3</sub>NO<sub>2</sub>×CH<sub>3</sub>OH system, where Hbpca=bis(2-pyridilcarbonyl)amine), we perform the analysis of bonding components inside the d and f coordination units and between molecular entities from crystal. Aside the nominal long-range interactions between molecular components of the crystal, we considered that the bonding inside the coordination units is also not a covalent regime. We performed Density Functional Theory (DFT) calculations, with plane-waves (PW), in band-structure mode, and with atom-centred bases, by molecular procedures. Observing that the PW-DFT frame is free of basis set superposition errors, which is an important methodological hint underlined here, we estimated various non-covalent terms. E.g. the interaction between inversion-related FeGd units amounts −394.47 kcal/mol, only about −37 kcal/mol being due to Coulomb effects, the remainder being assignable to dispersion forces. One FeGd binuclear interacts with the closest methanol molecule by −9.30 kcal/mol and by −36.57 kcal/mol with the set of four nitromethane molecules. The energy decomposition analysis of molecular calculations showed, aside the expected ionic character (about 82 % of the total cohesion energy of lanthanide ion in molecule), the important role of empty 5d orbitals. The d virtuals are contributing with 68.4 kcal/mol, out of 97.15 kcal/mol quantity estimated as ligand-to-metal donor-acceptor effects.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"90 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764662","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}
引用次数: 0
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