Canadian Journal of Chemistry最新文献_第4页

Assessing electron conduction mechanisms in highly organized surface water on a model neuronal lipid using quantum chemical methods 利用量子化学方法评估模型神经元脂质上高度组织化的地表水中的电子传导机制

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-27 DOI: 10.1139/cjc-2023-0036

Mathew P. Neal, D. Weaver

{"title":"Assessing electron conduction mechanisms in highly organized surface water on a model neuronal lipid using quantum chemical methods","authors":"Mathew P. Neal, D. Weaver","doi":"10.1139/cjc-2023-0036","DOIUrl":"https://doi.org/10.1139/cjc-2023-0036","url":null,"abstract":"A comprehensive characterization of key mechanisms underlying signal transmission within the human brain remains an unsolved problem. The neuronal surface, composed principally of phosphatidylcholine (POPC), has a known ordering effect on water. This produces highly organized water layers (OWLs) at the neuron–water interface—the neurochemical implications of which are not currently understood. The human brain is 75% water by volume, with folds and grooves to maximize surface area, suggesting that characterization of neuronal OWLs may contribute to an understanding of neuronal signal transmission. Previous experimental work has measured enhanced conductivity of POPC OWLs relative to bulk water. The mechanism underlying this conductivity is still debated. Using quantum chemical methods on a POPC–water interface model system, we present data characterizing OWL conductance. Non-equilibrium Green's function calculation results demonstrate that there is negligible electron transfer-based conductivity through the OWL at biological temperatures. This is consistent with existing studies suggesting the Grotthuss mechanism as the most likely explanation for experimentally observed enhanced conductivity at the POPC–water interface. The broader implications of enhanced proton conductivity at the neuron–water interface are discussed.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"13 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80234951","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

A comparative study of boron-containing and boron-omitted capsaicinoids 含硼辣椒素与不含硼辣椒素的比较研究

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-26 DOI: 10.1139/cjc-2023-0043

Giao N. Ngô, SunMin Park, Hailey M. Stack, J. Rourke, Jennifer A. Melanson, S. Westcott

引用次数: 0

Synthesis and solid state structures of 1,3-dihalo-1,3-bis(dialkylamino)propenium salts and related compounds 1,3-二卤-1,3-双(二烷基氨基)丙烯盐及相关化合物的合成和固态结构

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-23 DOI: 10.1139/cjc-2023-0042

Michael A. Land, Katrina D. Turrie, K. Robertson, J. Clyburne

{"title":"Synthesis and solid state structures of 1,3-dihalo-1,3-bis(dialkylamino)propenium salts and related compounds","authors":"Michael A. Land, Katrina D. Turrie, K. Robertson, J. Clyburne","doi":"10.1139/cjc-2023-0042","DOIUrl":"https://doi.org/10.1139/cjc-2023-0042","url":null,"abstract":"1,3-dicholoro-1,3-bis(dialkylamino)propenium salts are prepared by condensing N,N,-dialkylamides with dichloromethylene dimethyliminium chloride (\"Viehe’s Salt\"). The products are versatile synthons and can be used to make a variety of ligand types. Here we report the syntheses of a number of new propenium salts and provide comprehensive characterization data for some which have already been described. Additionally, we have prepared a series of related 1,3-dihalo-1,3-bis(dimethylamino)propenium salts via halogen exchange reactions (F through I). Finally, all of the compounds described, including Viehe’s Salt and several hydrolysis products, have been characterized in the solid state using single-crystal X-ray diffraction. The symmetrical cations, [Me2NC(X)CHC(X)NMe2], were found to take one of two general structural forms. The first (X = H or F) is planar, presumably maximizing the delocalization within the backbone of the cation, while the second form is markedly twisted (X = Cl, Br or I). Calculations indicate that the latter develop increasingly positive regions of the electrostatic potential on the halide substituents, allowing cation/anion interactions via halogen bonding to dominate in the extended solids. The results of these studies illustrate the importance of the differing interionic interactions in a homologous series of small organic salts.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"6 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82009889","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

CHARACTERISTICS OF A NOVEL ALKALI FLAME IONIZATION DETECTOR AS AN AIR SENSOR FOR VOLATILE ORGANO-NITROGEN COMPOUNDS 一种新型碱火焰电离检测器作为挥发性有机氮化合物的空气传感器的特性

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-22 DOI: 10.1139/cjc-2023-0051

Cole M. Mogenson, K. Thurbide

{"title":"CHARACTERISTICS OF A NOVEL ALKALI FLAME IONIZATION DETECTOR AS AN AIR SENSOR FOR VOLATILE ORGANO-NITROGEN COMPOUNDS","authors":"Cole M. Mogenson, K. Thurbide","doi":"10.1139/cjc-2023-0051","DOIUrl":"https://doi.org/10.1139/cjc-2023-0051","url":null,"abstract":"A novel alkali flame ionization detector (AFID) is introduced and characterized for use as an air sensor (i.e. without chromatographic separation) for organo-nitrogen compounds. Using a planar channeled quartz design, a simple, lightweight architecture for the portable device is presented, which yields sensitive and selective response toward nitrogen-containing analytes. For instance, the AFID sensor offers a detection limit of 30 pg N/s and a selectivity for nitrogen response over carbon of nearly 2 orders of magnitude. Further, nitrogen response is linear over the 1000-fold range of concentrations investigated. Relative to a flame photometric detector (FPD) device also used in a sensor mode, the AFID is observed to provide 100 times greater S/N values for nitrogen analytes with a nitrogen to carbon selectivity that is about 15 times larger. When using the AFID and FPD sensors in tandem, it is found that the response ratio of the simultaneous signals generated by each, produces characteristic values that more clearly identify the presence or absence of nitrogen in unknown analytes. The AFID sensor was used to detect organo-nitrogen analytes in several samples, and results indicate that it could be a useful approach for portable air sensing of nitrogen compounds.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"168 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73942896","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

Teaching FAIR in computational chemistry: managing and publishing data using the twin tools of compute portals and repositories 计算化学教学公平:使用计算门户和存储库的双重工具管理和发布数据

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-14 DOI: 10.1139/cjc-2022-0255

H. Rzepa

引用次数: 0

Development of carbon materials for sulfur cathodes in inorganic-based solid-state lithium sulfur batteries 无机基固态锂硫电池硫阴极碳材料的研究

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-12 DOI: 10.1139/cjc-2023-0012

Zhaoqing Yang, Qihang Yu, Anna Thinphang-nga, Xia Li

{"title":"Development of carbon materials for sulfur cathodes in inorganic-based solid-state lithium sulfur batteries","authors":"Zhaoqing Yang, Qihang Yu, Anna Thinphang-nga, Xia Li","doi":"10.1139/cjc-2023-0012","DOIUrl":"https://doi.org/10.1139/cjc-2023-0012","url":null,"abstract":"Inorganic-based solid-state lithium-sulfur batteries (SSLSBs) with high energy density and high safety have attracted wide attention as they are one of the most promising energy storage devices to meet future market requirements. However, the development of SSLSBs faces various challenges due to the unreasonable structural design in sulfur cathodes. Carbon is one of the indispensable components in sulfur cathodes. The rational design of carbon materials becomes an important strategy to address the challenges in sulfur cathodes. This review summarizes recent literature about the design and application of carbon materials for sulfur cathodes in inorganic-based SSLSBs. It starts with the introduction of different carbon materials from zero-dimensional (0D) to three-dimensional (3D) carbon materials. Particularly, this review paper highlights the structural design of carbon materials and the cathode fabrication methods, toward improving the conductivity of cathodes, buffering volume changes in cathodes, reducing interfacial resistance among cathode components, and increasing the mass loading of active materials. Finally, the existing challenges and promising solutions for carbon materials in the cathodes are discussed and proposed.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"12 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73155133","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: 1

Preparation of HMX@NPBAs microparticles by coating process with improved mechanical properties, thermal stability and safety performance 采用包覆法制备的HMX@NPBAs微颗粒具有较好的力学性能、热稳定性和安全性能

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-12 DOI: 10.1139/cjc-2022-0279

Kanghui Jia, Peng Wu, Wu-li Qin, Yan-wu Yu, Suming Jing, Gui-min Cheng, Yu-cun Liu

{"title":"Preparation of HMX@NPBAs microparticles by coating process with improved mechanical properties, thermal stability and safety performance","authors":"Kanghui Jia, Peng Wu, Wu-li Qin, Yan-wu Yu, Suming Jing, Gui-min Cheng, Yu-cun Liu","doi":"10.1139/cjc-2022-0279","DOIUrl":"https://doi.org/10.1139/cjc-2022-0279","url":null,"abstract":"Polymer-bonded explosives (PBXs) played a critical role in lethality and destruction as a vital military explosive in the world. Unfortunately, the current PBXs exhibit poor properties in safety performance and reliability for the weak interfacial surface, which cannot meet requirements of the high security and high reliability of weapons and ammunition in the harsh environment of modern battlefields. Herein, the neutral polymeric bonding agents (NPBAs) were successfully coated in the surface of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) and proved to enhance the mechanical performance and reliability of PBXs. The SEM images indicated a slight aggregation of NPBAs coated in the HMX surface, the XRD spectra of HMX@NPBAs had an analogous spectrum of HMX, and the XPS spectrum confirmed that the NPBAs played a role on the surface of HMX by coating. Furthermore, the HMX coated with NPBAs had more excellent safety performance, thermal stability and mechanical properties. The strategy is helpful to strengthen the interaction between HMX and binder matrix, which provides a brilliant idea in modifying for the weak interfacial surface of energetic crystals.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"8 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87169490","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

Development of a cobalt (II) and 1,10-phenanthroline carboxaldehyde-based fluorescent probe for the detection of cysteine 基于钴(II)和1,10-菲罗啉羧醛的半胱氨酸荧光探针的研制

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-08 DOI: 10.1139/cjc-2023-0009

Haoshun Zhang, Peiyu Lan, Qinnan Yang, Ciling Li, Liting Zhao, Xinhuang Kang, Yubin Li

引用次数: 0

A note on the use of rhombus silicate networks and rhombus oxide networks 关于菱形硅酸盐网和菱形氧化物网的使用说明

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-06-05 DOI: 10.1139/cjc-2022-0300

W. Quapp

引用次数: 0

Activation of an alkyne: the preparation, structure, and reactivity of an acetylenic amidinium ion derived from an N-heterocyclic carbene 炔的活化:由n -杂环碳烯衍生的乙炔酰胺离子的制备、结构和反应性

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-25 DOI: 10.1139/cjc-2023-0032

Matthew J. J. Laprade, K. Robertson, J. Clyburne

引用次数: 0