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On the Mechanism of the Caro Synthesis of Methylene Blue 卡罗合成亚甲基蓝的机理研究
Pub Date : 2021-09-03 DOI: 10.34198/ejcs.6221.209214
F. Sánchez-Viesca, Reina Gómez
The recent interest for new applications of methylene blue as a promising drug for several important ailments prompted us to fill unknown aspects related to this compound. Since there is no mechanism on the Caro synthesis of methylene blue, we provide the electron flow, step by step, from the starting N,N-dimethylphenylenediamine to the dibenzothiazine derivative. It is a free radical generation system due to the oxidizing properties of ferric chloride. We pointed out the alternative reactions that take place with hydrogen sulphide, the reducer from which the thiazine ring is formed.
最近对亚甲基蓝作为一种有前途的药物治疗几种重要疾病的新应用的兴趣促使我们填补了与该化合物相关的未知方面。由于目前还没有卡罗合成亚甲基蓝的机理,我们提供了从N,N-二甲基苯基二胺到二苯并噻嗪衍生物的电子流,一步一步的。由于氯化铁的氧化性,它是一个自由基生成系统。我们指出了与硫化氢发生的替代反应,硫化氢是形成噻嗪环的还原剂。
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引用次数: 6
Peroxide Based Organic Explosives 过氧化物有机炸药
Pub Date : 2021-08-30 DOI: 10.34198/ejcs.6221.165208
L. Türker
In recent years progressively increasing terrorist activities, which use homemade explosives; such as acetone peroxide and other cyclic organic peroxides have led to worldwide awareness by security and defense agencies. Then the development of methodologies for the detection of cyclic organic peroxides have become an urgent need. Until quite recently, most of the current technology in use for trace detection of explosives had been unable to detect these energetic compounds. Differences in physical properties between cyclic organic peroxides is the main barrier for the development of a general method for analysis and detection of the peroxide explosives. In this short review, the most relevant contributions related to preparation, characterization and detection of the most important cyclic organic peroxides have been presented. It also includes few recent investigations about the toxicity and metabolism of some peroxide explosives.
近年来使用自制炸药的恐怖活动日益增多;例如丙酮过氧化物和其他环状有机过氧化物已经引起了全世界安全和国防机构的注意。因此,发展环状有机过氧化物的检测方法已成为迫切需要。直到最近,目前用于炸药痕量探测的大多数技术都无法探测到这些高能化合物。环有机过氧化物之间物理性质的差异是发展一种分析和检测过氧化物炸药的通用方法的主要障碍。在这篇简短的综述中,介绍了与最重要的环状有机过氧化物的制备、表征和检测有关的最相关的贡献。它还包括一些最近关于一些过氧化物炸药的毒性和代谢的研究。
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引用次数: 0
Geometrical Interpretation of Isomers 同分异构体的几何解释
Pub Date : 2021-08-09 DOI: 10.34198/ejcs.6221.155163
L. Türker
The present article considers isomerism, which is one of the most important topics of chemistry. A model is proposed in 2D and 3D-Euclidean geometry starting from the very fundamental concepts and has established certain geometrical relationships between the mass of a molecule and its bonds and atoms. Some crucial angles are defined. Certain mathematical analysis have been presented as well.
本文讨论了同分异构,这是化学中最重要的课题之一。从最基本的概念出发,在二维和三维欧几里得几何中提出了一个模型,并建立了分子质量与其键和原子之间的一定几何关系。确定了一些关键的角度。并对其进行了数学分析。
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引用次数: 0
Some Diazodinitrophenol Isomers - A DFT Treatment 一些重氮二硝基苯酚异构体- DFT处理
Pub Date : 2021-07-29 DOI: 10.34198/ejcs.6221.137154
L. Türker
The present study considers a series of diazodinitrophenol isomers within the constraints of density functional theory at the level of B3LYP/311++G(d,p). One of the isomers in the series is known as DDNP which is a primary explosive material. Presently various dinitro substituted benzoxadiazol (bicyclic) and 2-diazo-1-oxide (azide) isomers analogous to DDNP have been focus of investigation. In all the cases the azide isomers have been found to be more stable electronically than the bicyclic counterparts. Various properties of them including quantum chemical ones are harvested, compared and discussed. Also NICS(0) values are obtained for the ring(s) and the local aromaticity values are discussed.
本研究在密度泛函理论的约束下考虑了一系列重氮二硝基苯酚同分异构体在B3LYP/311++G(d,p)的水平。该系列中的一种异构体被称为DDNP,它是一种初级爆炸物。目前,各种二硝基取代苯并恶二唑(双环)和类似DDNP的2-重氮-1-氧化物(叠氮化物)异构体已成为研究的热点。在所有的情况下,叠氮化物同分异构体在电子上都比双环更稳定。收集、比较和讨论了它们的各种性质,包括量子化学性质。此外,还获得了环的NICS(0)值,并讨论了局部芳香性值。
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引用次数: 0
Effect of Selenium on TNAZ Molecule - A DFT Treatment 硒对TNAZ分子- A DFT处理的影响
Pub Date : 2021-07-08 DOI: 10.34198/EJCS.6121.119135
L. Türker
The present treatment deals with an unusual composite of TNAZ that is TNAZ+ nSe(n:1,2) within the constraints of density functional theory at the level of UB3LYP/6-31++G(d,p). TNAZ is an insensitive high explosive material. Since, selenium atom in its ground state has two unpaired electrons, the composites are considered in their singlet, triplet and quintet states. Selenium and TNAZ interact at different extents and the systems are electronically stable but TNAZ+2Se (singlet) structurally decomposes by the elongation of one of the geminally substituted nitro groups. Modeling studies indicate that the N-O bond elongation in the composite mentioned occurs only if azetidine ring is present with or without the nitramine bond. For the composites various structural, electronic and quantum chemical data have been harvested and discussed.
在UB3LYP/6-31++G(d,p)的密度泛函理论约束下,本文处理了一种不寻常的TNAZ复合材料,即TNAZ+ nSe(n:1,2)。TNAZ是一种不敏感的高爆材料。由于硒原子在基态下有两个未配对的电子,复合材料被认为处于单线态、三重态和五重态。硒和TNAZ的相互作用程度不同,系统具有电子稳定性,但TNAZ+2Se(单重态)在结构上由于其中一个双取代硝基的延伸而分解。模型研究表明,上述复合材料中的N-O键延伸仅在氮杂啶环存在或不存在硝胺键时发生。对复合材料的各种结构、电子和量子化学数据进行了收集和讨论。
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引用次数: 1
Synthesis, Characterization and Single Crystal X–ray Crystallography of Nd(III) and Pr(III) Complexes with the Tridentate Schiff Base Ligand N'–(1–(pyridin–2–yl)ethylidene)nicotinohydrazide Nd(III)和Pr(III)与三齿席夫碱配体N' -(1 -(吡啶- 2 -基)乙基)烟酰肼配合物的合成、表征和单晶x射线晶体学
Pub Date : 2021-07-07 DOI: 10.34198/EJCS.6121.99117
M. Faye, Papa Aly Gaye, M. Sow, M. Dieng, F. Tamboura, N. Gruber, M. Gaye
The use of N'–(1–(pyridin–2–yl)ethylidene)nicotinohydrazide (HL) in lanthanide(III) chemistry has yielded one mononuclear and one dinuclear complexes. The 1:1 Nd(NO3)3.6H2O or Pr(CH3COO)3.6H2O/HL in methanol afforded the complexes [Nd (HL)2(NO3)2(H2O)2].(NO3) (1) and {[Pr(L)(h2–OOCCH3)(H2O)](h1:h2:m–OOCCH3)2[Pr (L)(h2–OOCCH3)(H2O)]} (2). The structures of the complexes were solved by single crystal X–ray crystallography. In the mononuclear complex, the Nd3+ atom is coordinated by two neutral molecules of ligand acting in tridentate fashion, two nitrate anions acting in bidentate manner and two coordinated water molecules yielding a twelve–coordinated Nd atom. In the complex (2) the Pr3+ atoms are doubly bridged by two acetates anions and each metal ion is coordinated by one tridentate monodeprotonated molecule ligand, one bidentate acetate group and one coordinated water molecule. Each Pr3+ atom is nine–coordinated with an environment best described as a tricapped prismatic geometry. Complex 1 crystallizes in the monoclinic space group C2/c with the following parameters: a = 22.7657(8) Å, b = 8.4276(3) Å, c = 18.0831(7) Å, b = 114.851(2)°, V = 3148.2(2) Å3, Z = 4, R1 = 0.032, wR2 = 0.098. Complex 2 crystallizes in the monoclinic space group P21/n with the following parameters: a = 11.5388(6) Å, b = 14.1087(8) Å, c = 12.2833(6) Å, b = 102.211(2)°, V = 1954.45(18) Å3, Z = 2, R1 = 0.029, wR2 = 0.066. The supramolecular structures are consolidated by multiple hydrogen bonds.
N′-(1 -(吡啶- 2 -基)乙基)烟酰肼(HL)在镧系元素(III)化学中的应用产生了一个单核和一个双核配合物。在甲醇中以1:1的Nd(NO3)3.6H2O或Pr(CH3COO)3.6H2O/HL得到配合物[Nd (HL)2(NO3)2(H2O)2]、(NO3)(1)和{[Pr(L)(h2 - oocch3)(H2O)](h1:h2: m-OOCCH3)2[Pr (L)(h2 - oocch3)(H2O)]}(2)。用x射线单晶晶体学对配合物结构进行了解析。在单核配合物中,Nd3+原子由两个中性配体分子以三齿作用方式配位,两个硝酸盐阴离子以双齿作用方式配位,两个配位水分子产生十二配位Nd原子。在配合物(2)中,Pr3+原子由两个醋酸盐阴离子双桥接,每个金属离子由一个三齿单去质子分子配体、一个双齿醋酸基团和一个配位水分子配位。每一个Pr3+原子都是九配位的,其环境最好被描述为三叠棱镜几何。配合物1在单斜空间群C2/c中结晶,参数为:a = 22.7657(8) Å, b = 8.4276(3) Å, c = 18.0831(7) Å, b = 114.851(2)°,V = 3148.2(2) Å3, Z = 4, R1 = 0.032, wR2 = 0.098。配合物2在单斜空间群P21/n中结晶,参数为:a = 11.5388(6) Å, b = 14.1087(8) Å, c = 12.2833(6) Å, b = 102.211(2)°,V = 1954.45(18) Å3, Z = 2, R1 = 0.029, wR2 = 0.066。超分子结构由多个氢键巩固。
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引用次数: 2
A Review of Overcome the Side Effect of Digestion Process on the Drugs 克服药物消化过程副作用的研究进展
Pub Date : 2021-04-14 DOI: 10.34198/EJCS.5221.363375
M. Farhan, Abdul Majeed, Nuha A. Imran, W. Al-Zuhairi, Leqaa A. Mohammed
This review involves the effect of digestion methods on the drugs and how to overcome the harms of digestion process by designing the suitable a polymeric drug system that has ability to hold out the harsh conditions of the acid in stomach. And it involves different type of backbone polymer to prepare new drug polymers form, this new polymer drugs included many benefits such as release the minimum amount of drug over an prolonged time by organized delivery of drug and the side effect of drugs will reduced. This process includes the modification of natural polymer such as chitosan, starch, cellulose, gelatin by carried out with a spacer, and grafted the new copolymer with amino drug such as amoxicillin (HA), and characterize it by UV Spectroscopes, (DSC) and (TGA) and physical properties was discussed. And know the ability of drug release in different pH. In this review we concluded that the best way to overcome the side effect of digestion process on the drugs by using the medicine as polymer drugs, and the best polymer used was natural polymers, the prepared polymer drug have thermal stability more than the drug alone, this indicate extra expire date with more safety of drug satiability.
本文综述了消化方式对药物的影响,以及如何通过设计一种合适的聚合物药物体系来克服消化过程的危害,这种聚合物药物体系能够承受胃酸的恶劣条件。它涉及到不同类型的骨架聚合物来制备新的药物聚合物形式,这种新的聚合物药物具有许多优点,如通过有组织的给药,在较长时间内释放最少的药物,减少药物的副作用。该工艺包括用间隔剂对壳聚糖、淀粉、纤维素、明胶等天然聚合物进行改性,并与氨基药物阿莫西林(HA)接枝,用紫外光谱(DSC)和热重分析(TGA)对其进行表征,并对其物理性质进行了讨论。并了解药物在不同ph下的释放能力。本文认为,将药物作为高分子药物使用是克服消化过程中药物副作用的最佳方法,而高分子药物的最佳聚合物是天然聚合物,制备的高分子药物比单独使用的药物具有更大的热稳定性,这表明药物的有效期更长,药物的安全性更高。
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引用次数: 1
Effect of Electric Field on ANTA 电场对安踏的影响
Pub Date : 2021-03-05 DOI: 10.34198/EJCS.5221.329345
L. Türker
The present study considers an insensitive explosive, ANTA, (5(3)-amino-3(5)-nitro-1H-1,2,4-triazole) which is optimized within the restrictions of DFT (B3LYP/cc-PVTZ and B3LYP/6-311++G(d,p)). The optimized structure is subsequently subjected to single-point semi empirical MNDO and/or PM3 level of calculations to visualize the effect of electric field which has been set to magnitudes of 0.001 and 0.01 au. Perturbations on the energy and dipole moment are investigated. Also, the directional effect of the field along the axes of inertia of the molecule has been investigated. Generally, the effect of the field is more pronounced along the principle axis of ANTA.
本研究考虑了在DFT (B3LYP/cc-PVTZ和B3LYP/6-311++G(d,p))限制下优化的不敏感炸药ANTA,(5(3)-氨基-3(5)-硝基- 1h -1,2,4-三唑)。优化后的结构随后进行单点半经验MNDO和/或PM3水平的计算,以可视化电场的影响,电场设置为0.001和0.01 au。对能量和偶极矩的扰动进行了研究。此外,还研究了电场沿分子惯性轴的定向效应。一般情况下,电场的影响在安踏的主轴方向上更为明显。
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引用次数: 1
Removal of Congo Red and Methyl Red using Low Density Polyethylene-Chitosan Nanoparticles Biocomposite in Single and Binary-component System 低密度聚乙烯-壳聚糖纳米颗粒生物复合材料去除刚果红和甲基红
Pub Date : 2021-03-04 DOI: 10.34198/EJCS.5221.307327
Oluwatosin Daramola, O. Adelaja
The low density polyethylene-chitosan nanoparticles (LDPE/CHNP) biocomposite was applied as a biosorbent for the adsorption of Congo red (CR) anionic dye and methyl red (MR) a cationic dye an in single and binary system. The effect of parameter pH, contact time, initial concentration, adsorbent dosage and temperature were studied on the two dyes in single and the binary component system. Kinetic studies showed that adsorption on LDPE/CHNP in a single and binary-component system follows pseudo-second order kinetics. The values of CR in single and binary system were gotten to be 0.9996 and 0.9984 respectively, while the values of MR in single and binary system were 0.9994 and 0.9983 respectively. The adsorption equilibrium study was tested with both Langmuir and Freundlich isotherm and the result showed they agree more with Langmuir have an values for CR in single and binary system to be 0.9995 and 0.9991 respectively, while the values of MR in single and binary system were 0.9954 and 0.9983 respectively; which implies that the adsorptions were more of chemisorption than physiosorption reaction. In the single and binary systems, the result reveals that CR had higher adoption efficiency than MR which could be because the chelation between cations and chitosan chains, which decreased the electrostatic interaction between Methyl red and chitosan nanoparticles of the biocomposite. The LDPE/CHNP biocomposite has proved to be an efficient adsorbent for CR (anionic dye) and MR (cationic dye) in single and two-component system which are frequently encountered composition of industrial effluents.
采用低密度聚乙烯-壳聚糖纳米颗粒(LDPE/CHNP)作为生物吸附剂,对刚果红(CR)阴离子染料和甲基红(MR)阳离子染料进行了吸附。研究了pH、接触时间、初始浓度、吸附剂用量和温度对两种染料在单组分和双组分体系中的吸附性能的影响。动力学研究表明,单组分和双组分体系对LDPE/CHNP的吸附遵循准二级动力学。单双体系CR分别为0.9996和0.9984,单双体系MR分别为0.9994和0.9983。用Langmuir等温线和Freundlich等温线对吸附平衡研究进行了测试,结果表明它们更符合Langmuir,单、二元体系的CR值分别为0.9995和0.9991,单、二元体系的MR值分别为0.9954和0.9983;说明吸附过程更多的是化学吸附而不是物理吸附。结果表明,在单体系和二元体系中,CR的通过效率高于MR,这可能是由于阳离子与壳聚糖链之间的螯合作用降低了甲基红与壳聚糖纳米颗粒之间的静电相互作用。LDPE/CHNP生物复合材料已被证明是工业废水中常见的单组分和双组分体系中CR(阴离子染料)和MR(阳离子染料)的高效吸附剂。
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引用次数: 2
Characterization of Ni(II) and Cd(II) Metal Complexes using Schiff Base Ligand derived from 2-Thiophenecarboxyldehyde and 2 Aminothiophenol 用2-噻吩乙二醛和2-氨基噻吩衍生的希夫碱配体表征Ni(II)和Cd(II)金属配合物
Pub Date : 2021-02-14 DOI: 10.34198/EJCS.5221.275294
Umar Dalha, A. Ahmad, S. Yahaya, I. U. Kutama
Schiff base ligand derived from condensation of 2-aminothiophenol and 2‑thiophenecarboxyldehyde was synthesized and used for the preparation of Ni(II) and Cd(II) complexes. The synthesized ligand and complexes were analyzed by decomposition temperature, solubility, magnetic susceptibility, molar conductance and infrared spectra. The decomposition temperatures of the complexes are 212 and 221°C. Molar conductance values are 16.12 and 12.60 ohm-1cm2mol-1 respectively. New bands appeared in the IR spectra of the complexes in the range of 519 - 475 cm-1 and 462 - 448 cm-1 which indicate υ (M - N) and υ (M - S) vibrations respectively. Magnetic susceptibility measurement indicated that Ni (II) complex is paramagnetic whileCd(II) complex is diamagnetic. The solubility test revealed that all complexes and ligand are soluble in DMSO. The analytical data show the formation of 2:1 metal to ligand ratio for all complexes and suggested the formula [ML2].nH2O. The ligand and metal chelates have been studied for microbial activity using well diffusion method against selected bacteria and fungi. The results signify that Ni(II) and Cd(II) metal complexes inhibit more compared with Schiff base ligand against the same test organisms.
合成了由2-氨基噻吩和2-噻吩乙二醛缩合而成的席夫碱配体,并将其用于制备Ni(II)和Cd(II)配合物。通过分解温度、溶解度、磁化率、摩尔电导和红外光谱对合成的配体和配合物进行了分析。配合物的分解温度分别为212℃和221℃。摩尔电导值分别为16.12和12.60欧姆-1cm2mol-1。在519 ~ 475 cm-1和462 ~ 448 cm-1的红外光谱中出现了新的波段,分别表示υ (M - N)和υ (M - S)振动。磁化率测定表明,Ni (II)配合物具有顺磁性,而ecd (II)配合物具有抗磁性。溶解度测试表明,所有配合物和配体均可溶于DMSO。分析数据表明,所有配合物的金属与配体的比例均为2:1,并提出了公式[ML2]. nh2o。用孔扩散法研究了配体和金属螯合物对选定细菌和真菌的微生物活性。结果表明,与席夫碱配体相比,Ni(II)和Cd(II)金属配合物对相同的测试生物具有更强的抑制作用。
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引用次数: 1
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Earthline Journal of Chemical Sciences
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