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Bioremediation of cadmium contaminated soil by tea waste and impact on the accumulation of Cd in Helianthus annuus 茶叶废弃物对受镉污染土壤的生物修复及其对镉在太阳花中积累的影响
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-30 DOI: 10.1515/pac-2023-1018
Sumeira Moin, Rafia Azmat, Ailyan Saleem, Tehseen Ahmed, Waseem Ahmed, Khalid Ahmed, Neelofer Hamid, Sajid Ali, Abdulwahed Fahad Alrefaei, Imran Malik
The work aimed to assess the restoration of metal-contaminated soil pH and EC and impacts on Cd accumulation in plants Helianthus annuus (Sunflower) through tea waste in a natural environment. Various doses of Cd metal treatment (1–5 ppm) were provided to the soil with two sets of organic matter (tea waste) in a dry and wet state. The soil and plants were analyzed using analytical procedures like AAS, SEM and EDS, while pH and EC were measured through pH and conductivity meter. The mitigating effect of tea waste was observed on the pH (6.2–6.9) and EC of the soil, which was reflected by the healthy growth of the plants. It was established that the movement of the Cd was successfully controlled with the restoration of essential nutrient elements in different parts of plants. It was strongly related to recovered soil pH and EC in two sets of tested H. annuus plant species. The healthy growth of the plants showed that tea waste acts as a safe, harmless and sound remediator of soil, which enhances the soil nutrient ionic activity from soil to roots of the plants in the presence of the Cd metal, effective for the use of agriculture purposes.
这项工作旨在评估在自然环境中通过茶叶废料恢复受金属污染土壤的 pH 值和导电率以及对向日葵(Helianthus annuus)植物镉积累的影响。研究人员在土壤中添加了干湿两组有机物(茶叶废料),并对土壤和植物进行了不同剂量的镉金属处理(1-5 ppm)。使用 AAS、SEM 和 EDS 等分析程序对土壤和植物进行了分析,并通过 pH 和电导率仪测量了 pH 值和导电率。观察到茶叶废料对土壤 pH 值(6.2-6.9)和导电率的缓解作用,植物的健康生长也反映了这一点。研究表明,随着植物不同部位基本营养元素的恢复,镉的移动得到了成功控制。在两组接受测试的鹅掌楸植物品种中,镉的迁移与土壤 pH 值和导电率的恢复密切相关。植物的健康生长表明,茶叶废弃物是一种安全、无害的土壤修复剂,在镉金属存在的情况下,它能增强从土壤到植物根部的土壤养分离子活性,可有效用于农业目的。
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引用次数: 0
Green chemistry route to chitosan hydrogels and investigation of the materials as efficient dye adsorbents 壳聚糖水凝胶的绿色化学路线及作为高效染料吸附剂的材料研究
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-30 DOI: 10.1515/pac-2023-1005
Dennis Gitau Njuguna, Holger Schönherr
Biopolymer-based materials for the adsorption of toxic dyes represent an interesting class of materials for environmental applications. Here we report on chitosan as the starting material for synthesizing dye adsorbents. In particular, the synthesis, characterization, and cationic dye adsorption properties of chitosan hydrogel adsorbents are reported. Polyanionic itaconated chitosan derivatives were synthesized in solvent-less conditions for the first time. Itaconated chitosan was cross-linked using thiol-ene chemistry to obtain hydrogels. The influence of the incorporated carboxylate groups and the cross-linker fraction on the adsorption of Methylene Blue (MB) was investigated. In addition, the impact of pH, adsorbent dose, initial concentration, and ionic strength were investigated to determine the optimum conditions for MB uptake, and the dye uptake kinetics, adsorption isotherms, selectivity, and reusability of the adsorbents were unveiled. A maximum adsorption capacity of 556 mg/g could be achieved, outperforming commercial activated charcoal and ion exchange resins. Furthermore the chitosan hydrogel adsorbents were shown to capture >90 % of cationic MB from a binary equimolar mixture with the anionic dye Methyl Orange. Since the adsorbents can be regenerated and re-used afterwards at least 20 times, retaining a high dye adsorption fraction of >95 %, these materials are promising candidates for environmental applications.
以生物聚合物为基础的有毒染料吸附材料是环境应用领域中一类有趣的材料。在此,我们报告了以壳聚糖为起始材料合成染料吸附剂的情况。特别是报告了壳聚糖水凝胶吸附剂的合成、表征和阳离子染料吸附特性。首次在无溶剂条件下合成了多阴离子伊它康化壳聚糖衍生物。使用硫醇-烯化学方法交联伊它康化壳聚糖以获得水凝胶。研究了加入的羧酸基团和交联剂部分对亚甲蓝(MB)吸附的影响。此外,还研究了 pH 值、吸附剂剂量、初始浓度和离子强度的影响,以确定吸附甲基溴的最佳条件,并揭示了吸附剂的染料吸附动力学、吸附等温线、选择性和可重复使用性。最大吸附容量可达 556 毫克/克,优于商用活性炭和离子交换树脂。此外,壳聚糖水凝胶吸附剂还能从与阴离子染料甲基橙的二元等摩尔混合物中吸附 90% 的阳离子甲基溴。由于这些吸附剂可以再生和重复使用至少 20 次,对染料的吸附率高达 95%,因此这些材料在环境应用方面前景广阔。
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引用次数: 0
Nanocomposite nanofibrous membranes of graphene and graphene oxide: water remediation potential 石墨烯和氧化石墨烯的纳米复合纳米纤维膜:水污染修复潜力
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-29 DOI: 10.1515/pac-2023-0803
Ayesha Kausar, Ishaq Ahmad, Tran Dai Lam
Immense research efforts on graphene or graphene oxide have led to the formation of unique nanocarbon derived nanomaterials. Graphene and graphene oxide have been reinforced in polymeric matrices to form high performance nanocomposites. Significant applications of polymer nanocomposites with graphene or graphene oxide were experiential for nanofiber formation and ensuing membranes. This overview highlights design, essential features, and potential of graphene or graphene oxide derived nanocomposite nanofibrous membranes for water remediation permeation towards contaminates, salts, toxins, microbials, and other separation purposes. Here, polymer filled graphene or graphene oxide nanocomposites have been processed into nanofibers using appropriate techniques such as electrospinning, wet spinning, template method, etc. Afterwards, polymer/graphene and polymer/graphene oxide nanofiber nanocomposites were applied to form the nanocomposite membranes using appropriate techniques like solution processing, casting methods, infiltration, etc. Consequently, high performance membranes have been researched for technological purposes, especially water management competence. Future research on polymer/graphene nanofibrous membranes may lead to highly efficient systems for commercial and industrial level uses.
对石墨烯或氧化石墨烯的大量研究工作导致形成了独特的纳米碳衍生纳米材料。石墨烯和氧化石墨烯在聚合物基质中得到增强,形成了高性能纳米复合材料。含有石墨烯或氧化石墨烯的聚合物纳米复合材料在纳米纤维的形成和随后的膜方面有着重要的应用经验。本概述重点介绍了石墨烯或氧化石墨烯衍生纳米复合纳米纤维膜的设计、基本特征和潜力,这些纳米纤维膜可用于水污染修复、污染物、盐类、毒素、微生物的渗透以及其他分离目的。在这里,聚合物填充的石墨烯或氧化石墨烯纳米复合材料通过适当的技术(如电纺丝、湿法纺丝、模板法等)加工成纳米纤维。然后,采用适当的技术,如溶液处理法、铸造法、浸润法等,将聚合物/石墨烯和聚合物/氧化石墨烯纳米纤维纳米复合材料用于形成纳米复合膜。因此,高性能膜已被研究用于技术目的,特别是水管理能力。未来对聚合物/石墨烯纳米纤维膜的研究可能会开发出用于商业和工业用途的高效系统。
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引用次数: 0
In silico and in vitro profiling of coumarins and flavonoids for anti-Alzheimer and antioxidant activity 香豆素和类黄酮抗老年痴呆和抗氧化活性的硅学和体外分析
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-24 DOI: 10.1515/pac-2023-1110
Limya Yagoup Osman, Talal Ahmed Awad, Sahar Abdalla, Mohamed Osman El-Faki, Amna Ali, Eltayeb Fadul Fadul Alla
In this study, we examined the potential anti-Alzheimer’s and antioxidant activities of 12 analogs of coumarin and flavone compounds. Notably, nitro coumarins 6 and 7 demonstrated noteworthy activity against acetylcholinesterase, although they did not exhibit antioxidant properties. Among the tested compounds, four flavones and one coumarin displayed dual activity as both inhibitors of acetylcholinesterase and antioxidants. Particularly, flavone 9 exhibited exceptional antioxidant activity as well as substantial anti-cholinesterase activity. Molecular docking techniques were employed to investigate the relationship between the anti-Alzheimer’s and antioxidant potential of the compounds. Intriguingly, compound 9 displayed the strongest binding energy values with both monoamine oxidase-B (MAO-B) enzyme (−15.70 kcal/mol) and acetylcholinesterase enzyme (−21.70 kcal/mol), indicating that its antioxidant activity may be attributed to MAO-B inhibition. The pharmacokinetic and safety profiles of five compounds (5, 6, 7, 8, and 9) were examined using pkCSM server, revealing varying characteristics in absorption, CYP enzyme interactions, and toxicity. Compound 8 displays high absorption and lower toxicity, while Compound 6 emerges as a promising candidate due to favorable overall attributes. Nonetheless, comprehensive evaluation, including clinical studies, is crucial for determining their suitability for human use.
在这项研究中,我们考察了 12 种香豆素和黄酮化合物类似物的潜在抗阿尔茨海默氏症和抗氧化活性。值得注意的是,硝基香豆素 6 和 7 对乙酰胆碱酯酶具有显著的活性,尽管它们没有表现出抗氧化特性。在测试的化合物中,有四种黄酮和一种香豆素同时具有乙酰胆碱酯酶抑制剂和抗氧化剂的双重活性。特别是黄酮 9,它不仅具有优异的抗氧化活性,还具有很强的抗胆碱酯酶活性。研究人员采用分子对接技术研究了这些化合物的抗阿尔茨海默氏症和抗氧化潜力之间的关系。有趣的是,化合物 9 显示出与单胺氧化酶-B(MAO-B)酶(-15.70 kcal/mol)和乙酰胆碱酯酶(-21.70 kcal/mol)最强的结合能值,表明其抗氧化活性可能归因于对 MAO-B 的抑制。利用 pkCSM 服务器对 5、6、7、8 和 9 五种化合物的药代动力学和安全性进行了研究,结果表明它们在吸收、CYP 酶相互作用和毒性方面具有不同的特征。化合物 8 表现出较高的吸收性和较低的毒性,而化合物 6 则因其良好的整体属性而成为一种有希望的候选化合物。不过,要确定这些化合物是否适合人类使用,包括临床研究在内的全面评估至关重要。
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引用次数: 0
Synthesis of some chalcones derivatives series and their antituberculosis activity 一些查耳酮衍生物系列的合成及其抗结核活性
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-24 DOI: 10.1515/pac-2023-1127
Noviany Noviany, Hasnah Osman, Suriyati Mohamad, Sutopo Hadi, Heri Satria, Buhani Buhani
Chalcone is an important biosynthetic precursor, due to the diverse pharmacological activities. The aim of this current study was to synthesize 14 new chalcone derivatives compounds by incorporating p-alkoxyacetophenones with substituted benzaldehydes. Two new series of chalcone derivatives have been synthesized using the alkylation and the base catalysed Claisen-Schmidt condensation. All the synthesized compounds were fully characterized by IR, 1D NMR (1H and 13C NMR) and 2D NMR (COSY, HMQC, HMBC) as well as mass spectrometry analysis. All the synthesized compounds were assayed in vitro for their antituberculosis activities against Mycobacterium tuberculosis strain. Among them, compounds (E)-1-[4-(heptoxy)phenyl]-3-(2-hydroxy-5-bromophenyl)prop-2-en-1-one (5a), (E)-1-[4-(octyloxy)phenyl]-3-(2-hydroxy-5-bromophenyl)prop-2-en-1-one (5b) and (E)-1-[4-(decyloxy)phenyl]-3-(2-hydroxy-5-bromophenyl)prop-2-en-1-one (5d) showed good activities with the lowest MIC value of 12.5 μg/mL.
查尔酮是一种重要的生物合成前体,具有多种药理活性。本研究的目的是通过将对烷氧基苯乙酮与取代的苯甲醛结合,合成 14 种新的查尔酮衍生物化合物。通过烷基化和碱催化的克莱森-施密特缩合,合成了两个新系列的查尔酮衍生物。通过红外光谱、一维核磁共振(1H 和 13C NMR)、二维核磁共振(COSY、HMQC、HMBC)以及质谱分析,对所有合成化合物进行了全面鉴定。所有合成的化合物都在体外对结核分枝杆菌菌株进行了抗结核活性检测。其中,化合物 (E)-1-[4-(heptoxy)phenyl]-3-(2-hydroxy-5-bromophenyl)prop-2-en-1-one (5a)、(E)-1-[4-(octyloxy)phenyl]-3-(2-hydroxy-5-bromophenyl)prop-2-en-1-one (5b) 和 (E)-1-[4-(decyloxy)phenyl]-3-(2-hydroxy-5-bromophenyl)prop-2-en-1-one (5d) 显示出良好的活性,最低 MIC 值为 12。5 μg/mL。
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引用次数: 0
Luminescence of silver, thulium and ytterbium doped oxyfluoride glasses 掺银、掺铥和掺镱氟化氧玻璃的发光特性
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-23 DOI: 10.1515/pac-2023-1106
Mikhail V. Shestakov, Victor V. Moshchalkov
Silver and lanthanide (Tm3+, Yb3+) doped oxyfluoride glasses have been prepared by melt-quenching method. The absorption of the glasses was measured in the range from 350 to 550 nm revealing the absorption edges of Ag nanoclusters and Tm3+ transition. The photoluminescence spectra of the glasses were detected in the range from 400 to 1100 nm under excitation in the range from 300 to 500 nm. The photoluminescence excitation spectra showed that Ag nanoclusters and Tm3+ ions can effectively harvest energy in UV-range and convert to visible and infrared (through emission by Yb3+ ions) ranges making the glasses perspective as white light emitters and solar spectrum downconverters.
采用熔淬法制备了掺杂银和镧系元素(Tm3+、Yb3+)的氟化氧玻璃。测量了玻璃在 350 至 550 纳米范围内的吸收,发现了银纳米团簇和 Tm3+ 转变的吸收边缘。在 300 至 500 纳米范围内的激发下,在 400 至 1100 纳米范围内检测了玻璃的光致发光光谱。光致发光激发光谱显示,Ag 纳米簇和 Tm3+ 离子可以有效地收集紫外范围的能量,并将其转换到可见光和红外(通过 Yb3+ 离子的发射)范围,从而使玻璃具有白光发射器和太阳光谱下转换器的前景。
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引用次数: 0
Definition of the pnictogen bond (IUPAC Recommendations 2023) pnictogen 键的定义(国际理论化学和应用化学联合会建议 2023)
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-22 DOI: 10.1515/pac-2020-1002
Giuseppe Resnati, David L. Bryce, Gautam R. Desiraju, Antonio Frontera, Ingo Krossing, Anthony C. Legon, Pierangelo Metrangolo, Francesco Nicotra, Kari Rissanen, Steve Scheiner, Giancarlo Terraneo
This recommendation proposes a definition for the term “pnictogen bond”; the term pnictogen bond designates a subset of the attractive interactions between an electrophilic region on a pnictogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity.
本建议提出了 "对偶酪键 "的定义;对偶酪键是指分子实体中对偶酪原子上的亲电区域与另一分子实体或同一分子实体中的亲核区域之间的吸引力相互作用的子集。
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引用次数: 0
Roles of electrostatics and intermolecular electronic motions in the structural and spectroscopic features of hydrogen- and halogen-bonded systems 静电和分子间电子运动在氢键和卤素键体系的结构和光谱特征中的作用
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-20 DOI: 10.1515/pac-2023-1202
Hajime Torii
It is widely recognized that electrostatics plays a central role in the intermolecular interactions in condensed phases, as evidenced by the “electrostatics + Lennard-Jones” form of the potential functions that are commonly used in classical molecular dynamics simulations. Then, do we understand all about electrostatics in condensed phases? In this review, recent theoretical advances in relation to this topic will be discussed: (1) vibrational spectroscopic probing of the electrostatics in condensed phases, and (2) some phenomena affected by deviation from the scheme of isotropic fixed atomic partial charges, i.e., anisotropy and intermolecular transfer of electron distributions. A theoretical basis for better understanding on them and some theoretical models for practical calculations will be shown with some typical example cases of hydrogen- and halogen-bonded systems.
人们普遍认为,静电在凝聚相的分子间相互作用中起着核心作用,经典分子动力学模拟中常用的势函数的 "静电+伦纳德-琼斯 "形式就证明了这一点。那么,我们是否了解凝聚相中的所有静电呢?在这篇综述中,我们将讨论与这一主题相关的最新理论进展:(1) 凝聚相中静电的振动光谱探测;(2) 偏离各向同性固定原子偏电荷方案所影响的一些现象,即电子分布的各向异性和分子间转移。我们将通过氢键和卤素键体系的一些典型实例来说明更好地理解这些现象的理论基础以及用于实际计算的一些理论模型。
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引用次数: 0
Exploring the potential of Meldrum’s acid-bearing chain extenders for mechanical recycling of PET 探索梅尔德鲁姆含酸扩链剂在 PET 机械再循环方面的潜力
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-18 DOI: 10.1515/pac-2023-1123
Yonca Alkan Goksu
Poly(ethylene terephthalate) (PET) is a widely used thermoplastic polymer with exceptional properties, making it a cornerstone in various industries. However, the extensive global demand for PET, particularly in the packaging sector, has led to significant ecological concerns due to inadequate recycling rates. This paper explores the potential of Meldrum’s acid-based chain extenders as a solution to enhance PET recycling. Initially, 2,2,5-trimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione (St-MA) was synthesized, and its homopolymers were produced through free radical polymerization and characterized through 1H NMR, FTIR and TGA analyses. Dynamic interactions between recycled PET (rPET) and the synthesized chain extender (HP) in an extrusion environment was further explored, resulting in higher T g and T c for rPET when 0.5 wt% of HP was added as a reactive chain extender. The chemical tunability of this functional ketene-based chain extender holds promise to enhance PET recycling practices. The continuous evolution of regulatory frameworks and environmental concerns may prompt the exploration of novel approaches, such as tailored Meldrum’s acid-bearing chain extenders, which might have the potential to reduce the ecological consequences associated with post-consumer PET waste.
聚对苯二甲酸乙二醇酯(PET)是一种广泛使用的热塑性聚合物,其优异的性能使其成为各行各业的基石。然而,全球对 PET 的广泛需求,尤其是在包装领域,却因回收率不足而引发了严重的生态问题。本文探讨了美杜伦酸基扩链剂作为提高 PET 回收利用率的解决方案的潜力。首先合成了 2,2,5-三甲基-5-(4-乙烯基苄基)-1,3-二恶烷-4,6-二酮(St-MA),然后通过自由基聚合生产了其均聚物,并通过 1H NMR、FTIR 和 TGA 分析对其进行了表征。进一步探讨了再生 PET(rPET)和合成的扩链剂(HP)在挤出环境中的动态相互作用,结果发现当添加 0.5 wt%的 HP 作为活性扩链剂时,rPET 的 T g 和 T c 都较高。这种功能性酮基扩链剂的化学可调性为改进 PET 回收利用实践带来了希望。监管框架和环境问题的不断演变可能会促使人们探索新的方法,例如量身定制的 Meldrum 含酸扩链剂,这种方法有可能减少与消费后 PET 废弃物相关的生态后果。
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引用次数: 0
A brief guide to measurement uncertainty (IUPAC Technical Report) 测量不确定性简要指南(国际理论化学和应用化学联合会技术报告)
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-01-18 DOI: 10.1515/pac-2022-1203
Antonio Possolo, David Brynn Hibbert, Jürgen Stohner, Olha Bodnar, Juris Meija
This Brief Guide reintroduces readers to the main concepts and technical tools used for the evaluation and expression of measurement uncertainty, including both classical and Bayesian statistical methods. The general approach is the same that was adopted by the Guide to the Expression of Uncertainty in Measurement (GUM): quantities whose values are surrounded by uncertainty are modeled as random variables, which enables the application of a wide range of techniques from probability and statistics to the evaluation of measurement uncertainty. All the methods presented are illustrated with examples involving real measurement results from a wide range of fields of chemistry and related sciences, ranging from classical analytical chemistry as practiced at the beginning to the 20th century, to contemporary studies of isotopic compositions of the elements and clinical trials. The supplementary material offers profusely annotated computer codes that allow the readers to reproduce all the calculations underlying the results presented in the examples.
本《简要指南》向读者重新介绍了用于评估和表达测量不确定度的主要概念和技术工具,包括经典和贝叶斯统计方法。总体方法与《测量不确定度表达指南》(GUM)所采用的方法相同:将其值受不确定度影响的量建模为随机变量,这样就能将概率论和统计学的各种技术应用于测量不确定度的评估。书中介绍的所有方法都通过实例进行了说明,这些实例涉及化学和相关科学的多个领域的真实测量结果,从 20 世纪初的经典分析化学到当代的元素同位素组成研究和临床试验,不一而足。补充材料提供了附有详尽注释的计算机代码,读者可以重现示例中结果的所有计算。
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引用次数: 0
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Pure and Applied Chemistry
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