Canadian Journal of Chemistry最新文献_第7页

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

When is a Pyridine Not a Pyridine? Benzannulated N-Heterocyclic Ligands in Molecular Materials Chemistry 什么时候吡啶不是吡啶?分子材料化学中的苯环n -杂环配体

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-05 DOI: 10.1139/cjc-2022-0314

David E. Herbert

引用次数: 0

Visible-Light Photoredox-catalyzed Coupling of Alkylsulfones with α-(Trifluoromethyl)styrenes 可见光光氧化还原催化烷基砜与α-(三氟甲基)苯乙烯的偶联

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-05 DOI: 10.1139/cjc-2022-0271

Yasuyo Tahara, Koushik Ghosh, Masakazu Nambo

引用次数: 0

Revisiting the Coupling Reaction Between 4-Aminoantipyrine and Phenols: A Potential One-Pot Reaction Pathway to 4,11- and 5,12-Naphthoxazepine Isomers 4-氨基安替比林与苯酚的偶联反应:4,11-和5,12-萘甲西平异构体的一锅反应途径

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-05 DOI: 10.1139/cjc-2022-0239

O. Otim

{"title":"Revisiting the Coupling Reaction Between 4-Aminoantipyrine and Phenols: A Potential One-Pot Reaction Pathway to 4,11- and 5,12-Naphthoxazepine Isomers","authors":"O. Otim","doi":"10.1139/cjc-2022-0239","DOIUrl":"https://doi.org/10.1139/cjc-2022-0239","url":null,"abstract":"This journal (Canadian Journal of Chemistry) published a while ago a set of seminal studies revealing the underlying mechanisms supporting the then widely used analytical technique for detecting phenols at low levels in domestic water supply using 4-aminoantipyrine (4-AAP). The current paper revisits these studies with a primary focus on the dimension of this reaction that synthesizes 6- and 7-membered heterocyclic rings containing both N and O in a single step. Here we report a rather unusual outcome of the reaction in which, while the oxidative coupling of 4-AAP to 1-naphthol in aqueous solution at high pH (or condensation with 1,4-naphthoquinone in chloroform) leads to the same naphthoquinonimide product, a similar set of reactions with 2-naphthol and 1,2-naphthoquinone produces two isomeric forms of an oxazepine instead. In one isomer, the 4-AAP/naphthol C-N and the C-O linkages are at positions 1 and 2 of naphthyl ring, respectively and in the other form, these linkages are at positions 2 and 1, respectively. This unexpected difference in a one-pot reaction at ambient temperature is potentially the flexibility needed to synthesize families of pharmaceutically relevant oxazepines. Spectroscopic features useful for identifying 12 heterocyclic compounds, nine of which are new, are also provided.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"23 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72936679","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

Benchtop 19F nuclear magnetic resonance spectroscopy enabled kinetic studies and optimization of the synthesis of carmofur 台式19F核磁共振波谱使动力学研究和优化合成卡莫弗

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-05 DOI: 10.1139/cjc-2022-0266

Xina Wang, Julia Vu, Charissa Luk, Edward Njoo

引用次数: 1

Investigating the Rydberg States and Photodissociation Dynamics of Kr2 using Velocity Map Imaging 利用速度图成像技术研究Kr2的Rydberg态和光解动力学

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-05 DOI: 10.1139/cjc-2022-0283

Cailum M K Stienstra, N. Coughlan, Alexander Haack, Patrick J. J. Carr, J. Crouse, Joshua Featherstone, Scott W. Hopkins

{"title":"Investigating the Rydberg States and Photodissociation Dynamics of Kr2 using Velocity Map Imaging","authors":"Cailum M K Stienstra, N. Coughlan, Alexander Haack, Patrick J. J. Carr, J. Crouse, Joshua Featherstone, Scott W. Hopkins","doi":"10.1139/cjc-2022-0283","DOIUrl":"https://doi.org/10.1139/cjc-2022-0283","url":null,"abstract":"Although the krypton dimer, Kr2, is a prototypical weakly bound van der Waals complex in its ground electronic state, the excited states of Kr2 exhibit many and various interactions. Resonance enhanced multiphoton ionization and velocity map imaging provide an avenue to explore the electronic structure and photofragmentation dynamics of Kr2 in the vacuum ultraviolet region. By monitoring photofragmentation product channels and recoil anisotropy distributions, one can gain insights into excited state symmetries and lifetimes, which can aid in interpreting spectroscopy. Here, we study the spectroscopy and photodissociation dynamics of Kr2 in the 91,000 – 94,500 cm-1 region. We record and assign photofragment product channels for 32 vibronic bands corresponding to seven electronic transitions. We also identify two previously unobserved vibronic band systems, which we assign as the Kr2 5p [5/2]3 1g ← X0g+ and 5p [3/2]2 0g+ ← X0g+ transitions. Velocity map images show photofragments arising from predissociation of the neutral Rydberg states and from dissociative photoionization at the n > 2 photon level. We also observe variation in branching ratios between the predissociative and dissociative photoionization channels depending on the lifetime of the intermediate; longer lived states favour higher dissociative photoionization yields and exhibit β6 anisotropy parameters for predissociation product channels, indicating “rotational smearing” of the product angular distributions.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90290566","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

Synthesis, anticancer evaluation and molecular docking study of some Arylidenehydrazono analogues 一些芳基二肼类似物的合成、抗癌评价及分子对接研究

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-04-05 DOI: 10.1139/cjc-2022-0276

M. Soliman, N. Mahmoud, Aml B. Mohamed, Howayda E. Khaled

{"title":"Synthesis, anticancer evaluation and molecular docking study of some Arylidenehydrazono analogues","authors":"M. Soliman, N. Mahmoud, Aml B. Mohamed, Howayda E. Khaled","doi":"10.1139/cjc-2022-0276","DOIUrl":"https://doi.org/10.1139/cjc-2022-0276","url":null,"abstract":"A series of 2-(arylidenehydrazono)-5-(2-oxo-2-arylethyl)thiazolidin-4-one derivatives were synthesized, characterized by spectral analyses and evaluated for their in vitro antitumor activity. The IC50 determination of compounds was investigated on the human breast cancer cell line MCF-7. Among the series, compounds 3, 6, 10, 16, 17 and 24 showed remarkable anticancer activity with mean IC50 values 2.34, 0.73, 2.69, 3.40, 1.18 and 1.76 μg/ml respectively, against MCF-7 cancer cells. Compound 16 enhanced the concentration of caspase-9, inhibited the concentration of KI67 and showed a profound reduction in the amount of MMP9 secreted into the medium of MCF-7 treated cells. Furthermore, compound 16 revealed anti-angiogenic activity through down-regulation the concentration of VEGF in the medium of MCF-7 treated cells. Compound 16 exerted cytotoxic effects on MCF-7 tumor cells via anti-proliferative, apoptotic, antiangiogenic and antimetastatic activities. Molecular docking methodology was performed for the most effective anticancer compounds to rationalize the possible interactions with active site of VEGFR-2 enzyme.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"25 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81589343","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