Canadian Journal of Chemistry最新文献_第6页

Theoretical Study on Effect of Substituent on Aromaticity of Tetrazole Ring 取代基对四唑环芳香性影响的理论研究

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-26 DOI: 10.1139/cjc-2023-0014

Chunhai Yang, Xue Li, N. Zhou, Beihua Chen, Huilong Dong, Junxun Jin, Xiuli Hu, Tao Huang, Lei Shen, Jun Yi, Wang Quan, D. Ouyang

{"title":"Theoretical Study on Effect of Substituent on Aromaticity of Tetrazole Ring","authors":"Chunhai Yang, Xue Li, N. Zhou, Beihua Chen, Huilong Dong, Junxun Jin, Xiuli Hu, Tao Huang, Lei Shen, Jun Yi, Wang Quan, D. Ouyang","doi":"10.1139/cjc-2023-0014","DOIUrl":"https://doi.org/10.1139/cjc-2023-0014","url":null,"abstract":"Tetrazole compounds are a category of energetic materials with great potential. Their stability is inherently related to their aromatics. On the basis of research in DFT at b3lyp/6-311** level on three compounds interested, viz. 5-amino-1H-tetrazole, 5-Carboxyl-1H-tetrazole, 2-methyl-5-Carboxyl-tetrazole, their aromatic characters are extensively analyzed by virtue of different estimation method. Analyses show that these methods, NICS, ICSS, AdNDP, π-electrons density and LOL-pi, are efficient for substituted-tetrazole ring aromaticity estimation. Conclusion denotes that both substituent and substituted position can significantly affect the aromaticity of tetrazole ring of tetrazole compound. Among these given substituents, electro-withdrawing group -COOH significantly increases the aromaticity of the tetrazole rings due to the withdrawing to π-electrons thereof but electro-donating group -NH2 weakens the one of the tetrazole rings due to the donating to π-electrons thereof. But for 2-methyl-5-Carboxyl-tetrazole, the aromaticity increasing of -COOH imposed on π-electrons of tetrazole ring thereof is partially balanced by the existence of the electron-donating group -CH3 at asymmetric meta-position of tetrazole ring. Consequently, the aromaticity order is 5-Carboxyl-1H-tetrazole > 2-methyl-5-Carboxyl-tetrazole > 5-amino-1H-tetrazole.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"29 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77526434","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 fluorescence sensor based on quantum dots for the detection of mercury ions 一种基于量子点的荧光传感器，用于检测汞离子

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-25 DOI: 10.1139/cjc-2022-0145

Yang Qin, Yunhan Yang, Y. Ho, Ling Zhang

{"title":"A fluorescence sensor based on quantum dots for the detection of mercury ions","authors":"Yang Qin, Yunhan Yang, Y. Ho, Ling Zhang","doi":"10.1139/cjc-2022-0145","DOIUrl":"https://doi.org/10.1139/cjc-2022-0145","url":null,"abstract":"Mercury (II) ion (Hg2+) is one of the most widespread pollutants that poses a serious threat to public health and the environment. Research efforts on selective and sensitive detection of Hg2+, have therefore drawn considerable attention in recent years. Herein, we report a facile approach to detect Hg2+ based on quantum dots (QDs)-based nanosensor. The two single-stranded DNA (ssDNA) used in this work are modified with biotin (ssDNA-biotin) and fluorescence quencher BHQ2 (ssDNA-BHQ2). These two strands are complementary but with TTT-recognized base sequences for the Hg2+ to form a T-Hg2+-T complex. The biotin-modified ssDNA (ssDNA-biotin) is first bound to the streptavidin-modified QDs, forming a QDs/ssDNA-biotin assembly, which may be further hybridized with the ssDNA-BHQ2, producing a complex of QDs/ssDNA-biotin/ssDNA-BHQ2. The BHQ2 serves as an effective quencher of QDs with the QDs and BHQ2 in a proximity within the QDs/ssDNA-biotin/ssDNA-BHQ2 complex. The decrease of fluorescence intensity therefore serves as an indication of the presence of Hg2+. The fluorescence reduction is observed linearly correlated with the concentration of Hg2+ in the range of 1.0-20.0 nM, with a detection limit at 0.87 nM. The presented QDs-based method is expected to provide a simple, rapid and sensitive method for the detection of Hg2+ in environmental water samples.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"19 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82129840","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

Solubility and Solvation Thermodynamics of L-tryptophan in Aqueous Methanol Solvent mixtures l -色氨酸在甲醇水溶液混合物中的溶解度和溶剂化热力学

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-20 DOI: 10.1139/cjc-2022-0308

Avishek Saha, K. Mahali, Sanjay Dhar Roy

引用次数: 1

New bis(thieno[2,3-b]pyridine) hybrids linked to arene units as potential bacterial biofilm and MRSA inhibitors 与芳烃单元连接的新型双(噻吩[2,3-b]吡啶)杂合体作为潜在的细菌生物膜和MRSA抑制剂

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-20 DOI: 10.1139/cjc-2022-0236

S. Sanad, Ahmed E. M. Mekky

{"title":"New bis(thieno[2,3-b]pyridine) hybrids linked to arene units as potential bacterial biofilm and MRSA inhibitors","authors":"S. Sanad, Ahmed E. M. Mekky","doi":"10.1139/cjc-2022-0236","DOIUrl":"https://doi.org/10.1139/cjc-2022-0236","url":null,"abstract":"Using sonication and mediated by piperazine, new arene-linked bis(thieno[2,3-b]pyridine) hybrids were efficiently prepared in this study. The target hybrids were prepared by reacting bis(α-haloketone) with two equivalents of the appropriate pyridine-2(1H)-thiones in the presence of 1.4 equivalents of piperazine. The reaction mixture was subjected to sonication at 60 °C for 30-40 min to produce the desired products in 88-95% yields. When tested against six different ATCC bacterial strains, the new products demonstrated a wide range of antibacterial activity. The 4-(4-methoxyphenyl)-linked hybrids 1i, and 1j, attached to 6-(4-methoxyphenyl) and 6-(p-tolyl) units, respectively, had the best efficacy against S. aureus, E. faecalis, E. coli, and P. aeruginosa strains. Both hybrids showed more effective potency than the reference ciprofloxacin with MIC and MBC values in the ranges from 2.0-2.1, and 4.1-4.2 μM, respectively. Additionally, hybrids 1i, and 1j demonstrated stronger efficacy than linezolid with MIC values ranging from 2.0-4.2 µM, and MBC values ranging from 8.2-8.5 µM, respectively, against the MRSA ATCC:33591, and ATCC:43300 strains. Furthermore, hybrids 1i, and 1j showed inhibitory antibacterial biofilm activity comparable to the standard ciprofloxacin. They had IC50 values ranging from 3.8-4.6 μM against S. aureus, E. faecalis, E. coli, and P. aeruginosa strains. The cytotoxicity of hybrids 1i, and 1j against the human breast epithelial cell line MCF-10A lends credence to both hybrids' potential as safe antibacterial agents.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"23 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73168988","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: 2

Synthesis of Novel 2- and 8-Substituted 4-Amino-7-chloroquinolines and their N-Alkylated Coupling Products 新型2-和8-取代4-氨基-7-氯喹啉及其n -烷基化偶联产物的合成

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-20 DOI: 10.1139/cjc-2023-0005

Dion B. Nemez, Baldeep K. Sidhu, Kevin Carlin, A. Friesen, David E. Herbert

引用次数: 0

Novel CoMnFeO4-MWCNT nanocomposite based on a green synthesized method for supercapacitor applications 基于绿色合成方法的新型CoMnFeO4-MWCNT纳米复合材料应用于超级电容器

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-11 DOI: 10.1139/cjc-2022-0117

A. Babapoor, B. Mirzayi, Laleh Salehghadimi, Raha Hadi, S. Farhoudian, Meysam Paar

{"title":"Novel CoMnFeO4-MWCNT nanocomposite based on a green synthesized method for supercapacitor applications","authors":"A. Babapoor, B. Mirzayi, Laleh Salehghadimi, Raha Hadi, S. Farhoudian, Meysam Paar","doi":"10.1139/cjc-2022-0117","DOIUrl":"https://doi.org/10.1139/cjc-2022-0117","url":null,"abstract":"A novel nanocomposite of CoMnFeO4-MWCNT has been synthesized via green and simple hydrothermal method and the structure characterization has been done through FT-IR, X-ray diffraction, scanning electron microscopy, EDX, and high-resolution transmission electron microscopy analysis in this research. Cyclic voltammetry and galvanostatic charge–discharge methods are picked as the strategies to compare their supercapacitor behavior. The specific capacitance of about 1310 F g−1 (at 1 A g−1) in 3 mol L−1 KOH has been recorded for CoMnFeO4-MWCNT nanocomposite when the working voltage is 1.2 V. Moreover, this nanocomposite retains 89% of its initial capacitance after 10 000 charge–discharge cycles. Also, some initial mechanistic studies are performed to achieve a deeper insight into the electrochemical behavior of the nanocomposite implying that the oxidation-reduction process of CoMnFeO4-MWCNT nanocomposite is generally quasi-reversible and diffusion-controlled. From the view of time, coat, and environment, the hydrothermal process is much more reliable and beneficial regarding higher performance.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"17 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91097748","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

The viscosity reducers exhibit dispersing ability for resin in heavy oil 降粘剂在稠油中表现出对树脂的分散能力

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-06 DOI: 10.1139/cjc-2022-0165

Langman Xing, H. Quan, Jinyang Zhao, Xiaomei Huang

引用次数: 1

Environment polarity effects on the microscopic nonlinear optical properties of some asymmetrical azobenzene molecules 环境极性对某些不对称偶氮苯分子微观非线性光学性质的影响

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-06 DOI: 10.1139/cjc-2022-0083

M. Khadem Sadigh, A. Shamkhali

引用次数: 0

Active Learning for Optimum Experimental Design – Insight into Perovskite Oxides 主动学习优化实验设计-洞察钙钛矿氧化物

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-06 DOI: 10.1139/cjc-2022-0198

M. P. Lourenço, A. Tchagang, K. Shankar, V. Thangadurai, D. Salahub

{"title":"Active Learning for Optimum Experimental Design – Insight into Perovskite Oxides","authors":"M. P. Lourenço, A. Tchagang, K. Shankar, V. Thangadurai, D. Salahub","doi":"10.1139/cjc-2022-0198","DOIUrl":"https://doi.org/10.1139/cjc-2022-0198","url":null,"abstract":"Finding the optimum material with improved properties for a given application is challenging because data acquisition in materials science and chemistry is time consuming and expensive. Therefore, dealing with small datasets is a reality in chemistry, whether the data is obtained from synthesis or computational experiments. In this work, we propose a new artificial intelligence method based on active learning (AL) to guide new experiments with as little data as possible, for optimum experimental design. The AL method is applied to ABO3 perovskites where a descriptor based on atomic properties was developed. Several regressor algorithms were employed: artificial neural network, Gaussian process and support vector regressor. The developed AL method was applied in the experimental design of two important materials: non-stoichiometric perovskites (Ba(1-x)AxTi(1-y)ByO3) due to substituting ionic sites with different concentrations and elements (A = Ca, Sr, Cd; B = Zr, Sn, Hf), aiming at the maximization of the energy storage density; stoichiometric ABO3 perovskites where different elements are changed in the A and B sites for the minimization of the formation energy. AL for experimental design is implemented in the machine learning agent for chemistry and design (MLChem4D) software; which has the potential to be applied in inorganic and organic synthesis (e.g.: search for the optimum concentrations, catalysts, reactants, temperatures and pH to improve the yield) and materials science (e.g.: search the periodic table for the proper elements and their concentrations to improve the materials properties). The latter marks the first MLChem4D application for the design of perovskites.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"23 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87460670","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

Synthesis and Structural Studies of Group 12 Oxazoline-Enolate Coordination Complexes of (Z)-1-R-2-(4’,4’-Dimethyl-2’-oxazolin-2’-yl)-eth-1-en-1-ates; Part I: the Zinc Derivatives (Z)-1- r -2-(4′，4′-二甲基-2′-恶唑啉-2′-基)-eth-1-烯酸酯配位配合物的合成及结构研究第一部分:锌衍生物

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-06 DOI: 10.1139/cjc-2022-0307

Matthew C. Hill, A. Lough, Robert A. Gossage

引用次数: 0