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Syntheses, Characterization, and X-Ray Crystal Structure of a 1:1 Co-Crystal of bis{bis[((2-(1H-imidazol-2-yl)methylidene)amino)phenolato-κ3N,N’,O]nickel(II)} and bis{bis[((2-(1H-imidazol-2-yl)methylidene) amino)phenol-κ3N,N’,O]nickel(II)} tetra(chloride) 双{双[(2-(1h -咪唑-2-基)甲基)氨基)苯酚-κ 3n,N′,O]镍(II)}和双{双[(2-(1h -咪唑-2-基)甲基)氨基)苯酚-κ 3n,N′,O]镍(II)}四元(氯)1:1共晶的合成、表征和x射线晶体结构
Pub Date : 2022-08-23 DOI: 10.34198/ejcs.8222.257273
Babacar Diop, Gorgui Awa Seck, I. Thiam, O. Diouf, F. Tamboura, P. Retailleau, M. Gaye
The present investigation describes the synthesis and structural study of the ligand 2-((1H-imidazol-2-yl)methyleneamino)phenol, which was used to generate three dimensio-nal supramolecular complex formulated as {[Ni(HL)2]2.[Ni(H2L)2]2.(Cl)4.(H2O)5}. The title compound crystallizes in the orthorhombic space group Fddd with the following unit cell parameters: a = 13.9269(4) Å, b = 29.5295(16) Å, c = 43.1739(15) Å, V = 17755.5(12) Å3, Z = 8, R1 = 0.043 and wR2 = 0.129. For this compound, the structure reveals that one neutral mononuclear unit [Ni(HL)2] and one cationic mononuclear unit [Ni(H2L)2]2+. In the neutral unit, the organic molecule acts as a tridentate through one imino nitrogen atom, one nitrogen atom from the imidazole ring and one phenolate oxygen atom. In the cationic unit, it acts as tridentate through one imino nitrogen atom, one nitrogen atom from the imidazole ring and one oxygen atom of non-deprotonated phenol group. In both units the nickel(II) ion is hexacoordinated and the coordination environment can be described as distorted octahedral geometry. Numerous hydrogen bonds link the molecules into three dimensional network.
本文研究了配体2-((1h -咪唑-2-基)亚氨基)苯酚的合成和结构研究,并利用该配体制备了三维超分子配合物{[Ni(HL)2]2.[Ni(H2L)2]2.(Cl)4.(H2O)5}。该化合物在正交空间群Fddd中结晶,晶胞参数为:a = 13.9269(4) Å, b = 29.5295(16) Å, c = 43.1739(15) Å, V = 17755.5(12) Å3, Z = 8, R1 = 0.043, wR2 = 0.129。对于该化合物,结构揭示了一个中性单体[Ni(HL)2]和一个阳离子单体[Ni(H2L)2]2+。在中性单元中,有机分子通过一个亚氨基氮原子、咪唑环上的一个氮原子和一个酚酸氧原子作为三叉戟分子。在阳离子单元中,它通过一个亚胺氮原子、咪唑环上的一个氮原子和非去质子化苯酚基上的一个氧原子起到三叉戟的作用。在这两个单元中,镍(II)离子是六配位的,配位环境可以描述为扭曲的八面体几何。无数的氢键将分子连接成三维网络。
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引用次数: 1
Some Tautomers of 5-Nitriminotetrazole - A DFT Study 5-亚硝基四唑的一些互变异构体- DFT研究
Pub Date : 2022-08-22 DOI: 10.34198/ejcs.8222.241255
L. Türker
Tetrazole compounds having high-nitrogen content, thermal and kinetic stability are usually desired energetic materials. In the present study, various proton tautomers of 5-nitriminotetrazole, including 1,3-types and others, have been investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Some structural, spectral, physico chemical and quantum chemical data have been collected and discussed.
四氮唑类化合物具有高氮含量、热稳定性和动力学稳定性,通常是理想的含能材料。在本研究中,在密度泛函理论的约束下,在B3LYP/6-31++G水平上研究了5-亚硝基四唑的各种质子互变异构体,包括1,3型和其他类型(d,p)。收集和讨论了一些结构、光谱、物理化学和量子化学数据。
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引用次数: 0
Environmental and Health Impacts of Women Fish Processors Working on Traditional and Modern Fish Smoking Platforms in Braffèdon (Ivory Coast) 在布拉夫迪顿传统和现代熏鱼平台上工作的妇女鱼加工者对环境和健康的影响(科特迪瓦)
Pub Date : 2022-08-21 DOI: 10.34198/ejcs.8222.225239
Ambroise Ossehin, Kouho Lydie Koukougnon, Yapi Fulgence Acho, Corneil Quand-Même Gnamba, O. Yapo
Smoked fish plays a significant role in food security and nutrition, represents 2/3 of the consumption of fishery products in Ivory Coast and is still obtained using outdated traditional smoking methods. These methods are not very concerned with the health of the populations and the preservation of the environment, despite the existence of improved ovens called FTT ovens (FAO-Thiaroye Processing Technique) introduced in the country. The objective of this study is to show the impact of traditional smoking on the health of fish smokers and the environment in comparison with smoking processes based on FTT ovens. It is a cross-sectional and descriptive study involving 36 female smokers who use traditional ovens, 24 female smokers who use FTT ovens, as well as 53 Braffèdon case controls. It was conducted from January 2017 to December 2018. The data collection methodology includes questionnaire surveys, interviews, and observations. For the purpose of the study, two samples were followed: these were women smokers and non-smokers of fish, all of whom volunteered at the clinical examinations conducted. The results showed that women who use traditional stoves are more affected by pathologies. Baseline spirometry did not detect a significant frequency of ventilatory disorders. Bronchial hyperreactivity was statistically more frequent in women smokers using traditional ovens. Three measurement campaigns for CO, VOC and NO were performed above the ovens, at the women's resting point and beyond the ovens. The CO levels found at the women’s resting point in the traditional sites were higher and often exceeded the limit value (50 mg/m3). This work has allowed us to identify the deleterious effects of the fish smoking activity on the health of the fish smokers and the environment.
熏鱼在粮食安全和营养方面发挥着重要作用,占科特迪瓦渔业产品消费量的三分之二,仍然使用过时的传统熏制方法获得。这些方法与人口健康和环境保护关系不大,尽管该国已经引进了称为FTT炉(粮农组织- thiaroye加工技术)的改进烤炉。本研究的目的是显示传统吸烟对鱼吸烟者的健康和环境的影响,并与基于FTT烤炉的吸烟过程进行比较。这是一项横断面和描述性研究,涉及36名使用传统烤箱的女性吸烟者,24名使用FTT烤箱的女性吸烟者,以及53名braff病例对照。调查时间为2017年1月至2018年12月。数据收集方法包括问卷调查、访谈和观察。为了研究的目的,研究人员跟踪了两个样本:吸烟的女性和不吸烟的女性,她们都自愿参加了临床检查。结果表明,使用传统炉灶的妇女更容易受到疾病的影响。基线肺活量测定未发现呼吸障碍的显著频率。统计数据显示,使用传统烤炉的女性吸烟者的支气管高反应性更为常见。在炉子上方、妇女休息点和炉子之外进行了三次CO、VOC和NO的测量活动。在传统地点的妇女休息点发现的CO水平较高,经常超过限值(50 mg/m3)。这项工作使我们能够确定吸鱼活动对吸鱼者健康和环境的有害影响。
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引用次数: 0
Adsorption of Methyl Orange on Corncob Activated Carbon: Kinetic, Equilibrium, and Thermodynamic Studies 玉米芯活性炭对甲基橙的吸附:动力学、平衡和热力学研究
Pub Date : 2022-08-04 DOI: 10.34198/ejcs.8222.205224
Abollé Abollé, K. Y. Urbain, Kambiré Ollo, Koné Yétchié Tchonrontcha, Kouakou Adjoumani Rodrigue
H3PO4 activated corncob carbon was used for removal of methyl orange. Characterization of the prepared carbon showed that it has many pores with a specific surface area equal to 714 m2 g-1. During this study, the concentration of methyl orange was monitored using a UV-visible spectrophotometer. The kinetic study of the adsorption of methyl orange on activated carbon was performed and the adsorption rate was found to be consistent with pseudo-second order kinetics with 240 min as the equilibrium time. The equilibrium adsorption revealed that the experimental data better fit the Langmuir isotherm model for methyl orange removal. It is noted that for optimal removal of 10 mg L-1 methyl orange in a 25 mL volume, 0.3 g of activated carbon and a pH equal to 2.04 are required. The maximum monolayer adsorption capacity for methyl orange removal was found to be 107.527 mg g-1. Analysis of thermodynamic parameters showed that the adsorption process of methyl orange on activated carbon is physisorption, spontaneous and endothermic.
采用H3PO4活化玉米芯活性炭去除甲基橙。表征表明,制备的碳具有许多孔,比表面积为714 m2 g-1。在本研究中,使用紫外可见分光光度计监测甲基橙浓度。对甲基橙在活性炭上的吸附动力学进行了研究,发现吸附速率符合准二级动力学,平衡时间为240 min。平衡吸附结果表明,实验数据较好地符合Langmuir等温线模型。需要注意的是,为了在25 mL体积中去除10 mg L-1的甲基橙,需要0.3 g活性炭和等于2.04的pH。对甲基橙的最大单层吸附量为107.527 mg g-1。热力学参数分析表明,甲基橙在活性炭上的吸附过程为物理吸附、自发吸附和吸热吸附。
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引用次数: 3
Effect of Isotopic Nitrogen Exchange on NTO Molecule-A DFT Approach 同位素氮交换对NTO分子- a DFT方法的影响
Pub Date : 2022-08-01 DOI: 10.34198/ejcs.8222.193204
L. Türker
5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO), is an insensitive energetic material. It is one of the most studied nitrotriazole type explosives. In the present study, a set of NTO molecules subjected to 15N exchange one at a time have been investigated in terms of energies within the realm of density functional theory at the level of B3LYP/6-311++G(d,p). The effect of isotopic exchanged type perturbation on the infra red frequencies and intensities have been searched. Also, the lactam/lactim tautomerism involving NTO and its 15N exchanged derivatives are studied and discussed.
5-硝基-2,4-二氢- 3h -1,2,4-三唑-3-酮(NTO)是一种不敏感的含能材料。它是研究最多的硝基三唑类炸药之一。在本研究中,在密度泛函理论范围内,在B3LYP/6-311++G(d,p)的水平上,研究了一组NTO分子一次一个进行15N交换的能量。探讨了同位素交换型微扰对红外频率和强度的影响。此外,还对NTO及其15N交换衍生物的内酰胺/乳酸互变异构进行了研究和讨论。
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引用次数: 0
Monomethoxy Isomers of Psoralen - DFT Treatment 补骨脂素的单甲氧基异构体- DFT治疗
Pub Date : 2022-07-15 DOI: 10.34198/ejcs.8222.175192
L. Türker
The present study considers psoralen isomers having a methoxy substituent at different positions of the psoralen backbone. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the isomers of concern including bergapten and xanthotoxin. Also local aromaticities of the benzenoid and furanoid rings have been obtained by calculating the nucleolus independent chemical shift values.
本研究认为补骨脂素异构体在补骨脂素骨架的不同位置具有甲氧基取代基。采用密度泛函方法在B3LYP/6-311++G(d,p)水平上得到了包括bergapten和xanthotoxin在内的相关异构体的各种几何、物理化学、光谱和量子化学性质。通过计算与核仁无关的化学位移值,得到了苯环和呋喃环的局部芳构度。
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引用次数: 0
Synthesis, Characterization and Antimicrobial Activity of N-Pyridin-3-yl-benzenesulfonamide n-吡啶-3-基苯磺酰胺的合成、表征及抗菌活性研究
Pub Date : 2022-07-08 DOI: 10.34198/ejcs.8222.163173
A.O. Ijuomah, D. C. Ike, M. Obi
This study describes a simple one-pot synthesis of N-pyridin-3-yl-benzenesulfonamide and its antimicrobial activity. The reaction of benzene sulfonyl chloride with 3-aminopyridine in the presence of aqueous Na2CO3 and HCl as a scavenger furnished the sulfonamide in 93.3% yield. The structure of the synthesized compound was established using the spectral data obtained from FTIR, 1HNMR and 13CNMR). All spectrometric spectrum bands and peaks obtained were sulfonamide-related. The antibacterial test carried out against Gram-positive bacterium (Staphylococcus aureus) and Gram-negative bacteria (Salmonella typhi and Eschericha coli) tested upon at concentrations 150, 100, 50 and 25 mg/ml revealed that the synthesized N-pyridin-3yl-benzenesulfonamide possesses great antimicrobial activity.
研究了一锅法简单合成n-吡啶-3-基苯磺酰胺的方法及其抑菌活性。苯磺酰氯与3-氨基吡啶在Na2CO3水溶液和HCl作为清除剂存在下反应,得到磺胺的收率为93.3%。利用FTIR、1HNMR和13CNMR的光谱数据确定了合成化合物的结构。获得的所有光谱带和峰均与磺胺相关。对革兰氏阳性菌(金黄色葡萄球菌)和革兰氏阴性菌(伤寒沙门菌和大肠杆菌)在150、100、50和25 mg/ml浓度下的抑菌试验表明,合成的n-吡啶-3基苯磺酰胺具有良好的抑菌活性。
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引用次数: 0
Effect of Aluminum on Nitroform - A DFT Study 铝对硝基仿的影响- A - DFT研究
Pub Date : 2022-06-13 DOI: 10.34198/ejcs.8222.147162
L. Türker
Trinitromethane (nitroform, NF) is an interesting substance. It acts as an oxidizer and forms salts/salt-like materials. In the present study, nitroform and aluminum interaction has been investigated within the limitations of density functional theory at the level of unrestricted B3LYP/6-311++G(d,p). The composites having formula of NF+Al and NF+2Al are considered. Since aluminum has an unpaired electron in the ground state, various multiplicities arise for the composites of present interest. Some geometrical, physico chemical, quantum chemical and spectral data have been obtained and discussed. The results indicate that the interaction between aluminum and nitroform is moderate in the case of NF+Al(d) which (has doublet multiplicity) and only some bond angle and length distortions happen. In the case of NF+2Al(s) composite, drastic effect of aluminum atom results in C-NO2 bond rupture of nitroform. On the other hand, the triplet state of NF+2Al, (NF+2Al(t)) perturbations caused by the aluminum is also moderate. In each case the aluminum atom acquires partial positive charge.
三硝基甲烷(硝基甲烷,NF)是一种有趣的物质。它起到氧化剂的作用,形成盐类物质。在本研究中,在密度泛函理论的限制下,在不受限制的B3LYP/6-311++G(d,p)水平上研究了硝基甲烷和铝的相互作用。考虑了具有NF+Al和NF+2Al分子式的复合材料。由于铝在基态中有一个未配对的电子,因此目前感兴趣的复合材料产生了各种各样的多重性。获得并讨论了一些几何、物理化学、量子化学和光谱数据。结果表明,NF+Al(d)具有重态多重性时,铝与亚硝基之间的相互作用是温和的,仅发生一些键角和长度畸变。在NF+2Al(s)复合材料中,铝原子的剧烈作用导致亚硝基C-NO2键断裂。另一方面,对NF+2Al的三重态,(NF+2Al(t))对铝的扰动也是适中的。在每种情况下,铝原子都带有部分正电荷。
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引用次数: 0
DFT Treatment of Hydrazine - Nitroform Interaction 联氨-硝基甲烷相互作用的DFT处理
Pub Date : 2022-06-01 DOI: 10.34198/ejcs.8222.131145
L. Türker
In the present study, interaction of hydrazine and nitroform (trinitromethane) has been investigated via some models within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The data have revealed that the electronic stability order of the models is 3>1>2>5>4 where model-3 is a cyclic one. The others are acyclic and some of them are ion-pair models. Some geometrical, physico chemical and quantum chemical data have been obtained and discussed. The results, overall, indicate that the interaction between the hydrazine and nitroform in the salt form is not ion-pair type, but the hydrogen of nitroform prefers to be linked to carbon atom, thus some sort of nonbonding interactions occur.
本研究在密度泛函理论的约束下,在B3LYP/6-311++G(d,p)水平上研究了肼与硝基甲烷(三硝基甲烷)的相互作用。数据表明,模型的电子稳定性顺序为3>1>2>5>4,其中模型3为循环模型。其他的是无环的,其中一些是离子对模型。获得并讨论了一些几何、物理化学和量子化学数据。综上所述,盐态肼与硝基甲烷的相互作用不是离子对型的,但硝基甲烷中的氢更倾向于与碳原子连接,从而发生了某种非键相互作用。
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引用次数: 0
Nаtural Antioxidants and their Effect on Human Health 天然抗氧化剂及其对人体健康的影响
Pub Date : 2022-05-19 DOI: 10.34198/ejcs.8122.115129
M. T. Al-Ani, W. S. Ulaiwi, Wasan M. Abd-Alhameed
Fruit, vegetables and spice antioxidants are recognized for their important role in human health against some diseases for instance cancer and cardiovascular diseases. Phenolic antioxidants, vitamins (C and E), flavonoids, and cаtеchins are among the major nаturally bioavailable antioxidants. Nаtural antioxidants positive impact on human health can be summarized on their potential to act against inflammation, bacteria, aging, oxidаtive stress and cаncer. The evaluation of antioxidants bioavailability in food and medicinal plants are essential to understand the best antioxidant sources and to elevate their use in food, pharmaceuticals and food additives.
水果、蔬菜和香料的抗氧化剂在人体健康中发挥着重要作用,可以预防一些疾病,例如癌症和心血管疾病。酚类抗氧化剂、维生素(C和E)、类黄酮和桃红素是主要的天然生物可利用抗氧化剂。天然抗氧化剂对人类健康的积极影响可以概括为它们在对抗炎症、细菌、衰老、氧化应激和癌症方面的潜力。评价食品和药用植物中抗氧化剂的生物利用度对于了解最佳抗氧化剂来源并提高其在食品、药品和食品添加剂中的应用至关重要。
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引用次数: 0
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Earthline Journal of Chemical Sciences
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