Chimica Techno Acta最新文献_第7页

Synthesis and cytotoxic activity of (2-arylquinazolin-4-yl)hydrazones of 2-hydroxybenzaldehydes 2-羟基苯甲醛（2-芳基喹唑啉-4-基）腙的合成及其细胞毒性

Chimica Techno Acta Pub Date : 2023-05-04 DOI: 10.15826/chimtech.2023.10.2.11

E. Nosova, I. Butorin, M. D. Likhacheva, S. Kotovskaya

引用次数: 0

Voltammetric sensor based on molecular imprinted polymer for lincomycin determination 基于分子印迹聚合物的林可霉素伏安传感器的研究

Chimica Techno Acta Pub Date : 2023-04-28 DOI: 10.15826/chimtech.2023.10.2.10

Y. Yarkaeva, Daria A. Dymova, Marat I. Nazyrov, L. Zagitova, V. Maistrenko

引用次数: 0

A DFT-D4 investigation of the complexation phenomenon between pentachlorophenol and β-cyclodextrin 五氯酚与β-环糊精络合现象的DFT-D4研究

Chimica Techno Acta Pub Date : 2023-04-28 DOI: 10.15826/chimtech.2023.10.2.09

Zoubir Kabouche, Y. Belhocine, T. Benlecheb, Ibtissem Meriem Assaba, A. Litim, Rabab Lalalou, Asma Mechhoud

{"title":"A DFT-D4 investigation of the complexation phenomenon between pentachlorophenol and β-cyclodextrin","authors":"Zoubir Kabouche, Y. Belhocine, T. Benlecheb, Ibtissem Meriem Assaba, A. Litim, Rabab Lalalou, Asma Mechhoud","doi":"10.15826/chimtech.2023.10.2.09","DOIUrl":"https://doi.org/10.15826/chimtech.2023.10.2.09","url":null,"abstract":"Density functional theory (DFT) calculations based on the BLYP-D4 and PBEh-3c composite methods were performed for investigating the encapsulation mode of pentachlorophenol (PCP) inside the cavity of β-cyclodextrin (β-CD). Different quantum chemical parameters such as HOMO, LUMO, and HOMO–LUMO gap were calculated. Complexation energies were computed at the molecular level to provide insight into the inclusion of PCP inside the β-CD cavity. The Independent gradient model (IGM) approach was applied to characterize the non-covalent interactions that occurred during the complex (PCP@β-CD) formation. Two modes of inclusion were considered in this work (modes A and B). Calculated complexation energies as well as the changes in enthalpy, entropy, and free Gibbs energy exhibit negative values for both modes A and B, indicating a thermodynamically favorable process. Weak Van der Waals interactions and one strong intermolecular hydrogen bond act as the main driving forces behind the stabilization of the formed most stable complex. This study was carried out to explore the potential use of the β-CD as a host macrocycle for sensing and capturing pentachlorophenol.","PeriodicalId":9964,"journal":{"name":"Chimica Techno Acta","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43856048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Testing conditions for CoMo HDS catalyst in the kinetic region: integrated approach using the math calculations and catalytic experiments CoMo HDS催化剂动力学区测试条件:数学计算与催化实验相结合的方法

Chimica Techno Acta Pub Date : 2023-04-24 DOI: 10.15826/chimtech.2023.10.2.08

P. P. Mukhacheva, Yuliya V. Vatutina, I. Mik, K. Nadeina, M. O. Kazakov, O. P. Klenov, O. Klimov, A. Noskov

{"title":"Testing conditions for CoMo HDS catalyst in the kinetic region: integrated approach using the math calculations and catalytic experiments","authors":"P. P. Mukhacheva, Yuliya V. Vatutina, I. Mik, K. Nadeina, M. O. Kazakov, O. P. Klenov, O. Klimov, A. Noskov","doi":"10.15826/chimtech.2023.10.2.08","DOIUrl":"https://doi.org/10.15826/chimtech.2023.10.2.08","url":null,"abstract":"The main idea of the investigation was to define testing parameters with the lowest influence of internal and external diffusion on catalytic activity in hydrodesulfurization of dibenzothiophene. Traditional experimental methods were used to determine the conditions for the influence of internal and external diffusion. Simultaneous change of a linear feedstock rate and a catalyst loading at constant weight hour space velocity were used to determine the process temperature (240–260 °C) at which the impact of external diffusion is minimal. Catalytic tests, including the variation of the catalyst fraction size, were carried out to define the conditions with the lowest influence of internal diffusion. It was found that when the catalyst with the fraction size of 0.1–0.25 mm was used, the fluctuation of sulfur conversion was the smallest. Besides, to validate experimental results, the calculations were performed with mass balance equations and expressions used for HDS modeling. The resulting data and catalytic experiments demonstrated that the lowest influence of internal and external diffusion is achieved at a temperature process less than 260 °C and a catalyst fraction of 0.1–0.25 mm.","PeriodicalId":9964,"journal":{"name":"Chimica Techno Acta","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44406217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystallization kinetics of GdYScAlCo high-entropy bulk metallic glass GdYScAlCo高熵大块金属玻璃的结晶动力学

Chimica Techno Acta Pub Date : 2023-04-18 DOI: 10.15826/chimtech.2023.10.2.07

V. Bykov, D. A. Kovalenko, E. Sterkhov, T. Kulikova

引用次数: 0

Novel co-doped protonic conductors BaLa1.9Sr0.1In1.95M0.05O6.925 with layered perovskite structure 层状钙钛矿结构的新型共掺杂质子导体BaLa1.9Sr0.1In1.95M0.05O6.925

Chimica Techno Acta Pub Date : 2023-04-11 DOI: 10.15826/chimtech.2023.10.2.06

A. Bedarkova, N. Tarasova, I. Animitsa, E. Abakumova, I. Fedorova, P. Cheremisina, Evgenia Verinkina

引用次数: 0

Expedient synthesis of 1,2,4-triazinyl substituted benzo[c]coumarins via double oxidation strategy 双氧化法合成1,2,4-三嗪基取代苯并[c]香豆素

Chimica Techno Acta Pub Date : 2023-04-11 DOI: 10.15826/chimtech.2023.10.2.05

R. Fatykhov, I. Khalymbadzha, A. Sharapov, A. P. Potapova, E. Starnovskaya, D. Kopchuk, O. Chupakhin

{"title":"Expedient synthesis of 1,2,4-triazinyl substituted benzo[c]coumarins via double oxidation strategy","authors":"R. Fatykhov, I. Khalymbadzha, A. Sharapov, A. P. Potapova, E. Starnovskaya, D. Kopchuk, O. Chupakhin","doi":"10.15826/chimtech.2023.10.2.05","DOIUrl":"https://doi.org/10.15826/chimtech.2023.10.2.05","url":null,"abstract":"Herein, we report a convenient one-pot synthesis of 1,2,4-triazinyl derivatives of benzocoumarins. The proposed approach consists in the nucleophilic addition of tetrahydrobenzo annulated dimethoxycoumarin to 1,2,4-triazines followed by double oxidation of both dihydrotriazine and tetrahydrobenzo groups with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ). The nucleophilic addition of the dimethoxycoumarin to 1,2,4-triazines was carried out in the presence of three-fold excess of methanesulfonic acid in DCM at room temperature and take place between positions 4 and 5 of coumarin and 1,2,4-triazine, respectively. The double oxidation step was achieved with 3.6 equivalent of DDQ. Selective oxidation of dihydrotriazine moiety, without affecting the tetrahydrobenzo fragment, was achieved using 1.2 equivalent of tetrachlorobenzoquinone (TCQ). The differences in the oxidation with TCQ and DDQ appear to be related to the higher oxidative potential of DDQ in contrast to TCQ. The advantages of the method are the elimination of the use of transition metals, the availability of starting materials, and the simplicity of the procedure. The proposed approach provides a two-step one-pot protocol for the synthesis of triazinyl benzocoumarins, precursors for the preparation of push-pull pyridinyl chromophore.","PeriodicalId":9964,"journal":{"name":"Chimica Techno Acta","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43054609","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

(Mechano)synthesis of azomethine- and terpyridine-linked diketopyrrolopyrrole-based polymers （Mechano）合成与甲亚胺和联吡啶连接的二酮吡咯并吡咯基聚合物

Chimica Techno Acta Pub Date : 2023-04-07 DOI: 10.15826/chimtech.2023.10.2.04

Wahab K. A. Al-Ithawi, A. Khasanov, M. I. Valieva, A. Baklykov, K. Chistiakov, E. D. Ladin, I. Kovalev, I. L. Nikonov, Grigory A. Kim, Vadim A. Vadim, D. Kopchuk, Zhuo Wang, G. Zyryanov

引用次数: 1

Application of the similarity theory to analysis of photocatalytic hydrogen production and photocurrent generation 相似理论在光催化制氢和光电流生成分析中的应用

Chimica Techno Acta Pub Date : 2023-04-04 DOI: 10.15826/chimtech.2023.10.2.03

引用次数: 1

Kinetics of solid-state oxidation of iron, copper and zinc sulfide mixture 铁、铜、锌硫化物混合物的固态氧化动力学

Chimica Techno Acta Pub Date : 2023-03-30 DOI: 10.15826/chimtech.2023.10.2.02

{"title":"Kinetics of solid-state oxidation of iron, copper and zinc sulfide mixture","authors":"","doi":"10.15826/chimtech.2023.10.2.02","DOIUrl":"https://doi.org/10.15826/chimtech.2023.10.2.02","url":null,"abstract":"The kinetics of solid-state oxidation by air of iron, copper and zinc sulfide natural mixture, which is typical of the pyritic copper ores, is investigated. Using the high-temperature X-ray powder diffraction, thermogravimetry and differential scanning calorimetry, it was found that the process can be represented by five exothermic elementary reactions, corresponding to intensive burning of iron, copper and zinc sulfides, and two endothermic ones, associated with decomposition of copper and iron sulfates. Kinetic analysis is performed by Kissinger and Augis–Bennett methods, the model-free function mechanism was determined from y(α) master plots and iterative optimization of the kinetic parameters. The limiting steps of these reactions are nucleation and crystal growth, and the values of activation energy, pre-exponential factor and Avrami exponent are in the ranges of 140–459 kJ·mol–1, 1.41·104–3.49·1031 s–1, and 1.0–1.7, respectively. Crystallization is followed by an increase in the number of nuclei, which may be formed both at the interface and in the bulk of the ore particles, and crystal growth is one-dimensional and controlled by a chemical reaction at the phase boundary or diffusion. The results of the work can contribute to the development of theoretical ideas about the physicochemical transformations of pyritic ores and concentrates during pyrometallurgical operations.","PeriodicalId":9964,"journal":{"name":"Chimica Techno Acta","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41701984","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0