Pub Date : 2023-12-31DOI: 10.5155/eurjchem.14.4.439-444.2471
N. B. Sonawane, J. Rajput, Dilip Ramsing Patil
An efficient and green protocol has been developed for the synthesis of derivatives of coumarin-3-carboxylic acid using waste curd water as a catalytic solvent. Curd water successfully catalyzes the reaction of 2-hydroxybenzaldehydes with dimethyl malonate under ultrasonic irradiation (40 °C) to construct different scaffolds of coumarin-3-carboxylic acid, with good to outstanding yields. The use of biodegradable solvents, sustainability, low reaction duration, mild reaction conditions without metals and Lewis acids, excellent yields, and compatibility with a wide range of electronically diverse substrates are all advantages of this synthesis process. Acidic curd water, which acts as a biological catalyst as well as a solvent for the reaction under ultrasonic irradiation, may be a better green alternative to some standard methods for synthesizing coumarin-3-carboxylic acids.
{"title":"Synthesis of coumarin-3-carboxylic acids in waste curd water: A green approach","authors":"N. B. Sonawane, J. Rajput, Dilip Ramsing Patil","doi":"10.5155/eurjchem.14.4.439-444.2471","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.439-444.2471","url":null,"abstract":"An efficient and green protocol has been developed for the synthesis of derivatives of coumarin-3-carboxylic acid using waste curd water as a catalytic solvent. Curd water successfully catalyzes the reaction of 2-hydroxybenzaldehydes with dimethyl malonate under ultrasonic irradiation (40 °C) to construct different scaffolds of coumarin-3-carboxylic acid, with good to outstanding yields. The use of biodegradable solvents, sustainability, low reaction duration, mild reaction conditions without metals and Lewis acids, excellent yields, and compatibility with a wide range of electronically diverse substrates are all advantages of this synthesis process. Acidic curd water, which acts as a biological catalyst as well as a solvent for the reaction under ultrasonic irradiation, may be a better green alternative to some standard methods for synthesizing coumarin-3-carboxylic acids.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"120 27","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139134114","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}
Pub Date : 2023-12-31DOI: 10.5155/eurjchem.14.4.499-506.2489
Subham Mukherjee, Gayetri Sarkar, A. De, Bhaskar Biswas
This work presents the synthesis of an unprecedented p-cresol-conjugated copper(II) complex as a p-cresol-coupled polydentate ligand, its crystal structure, and catecholase activity. X-ray crystallography reveals that the Cu(II) centre adopts a nearly planar coordination geometry. Crystal data for C14H13Cu0.5O3: Monoclinic, space group P21/c (no. 14), a = 5.9204(2) Å, b = 21.5615(10) Å, c = 9.0715(4) Å, β = 91.266(4)°, V = 1157.72(8) Å3, Z = 4, μ(MoKα) = 0.987 mm-1, Dcalc = 1.498 g/cm3, 12647 reflections measured (6.884° ≤ 2Θ ≤ 63.42°), 3233 unique (Rint = 0.0618, Rsigma = 0.0512) which were used in all calculations. The final R1 was 0.0710 (I > 2σ(I)) and wR2 was 0.2173 (all data). The crystallized p-cresol was localized in complex units through intermolecular O···H interactions and formed a 3D supramolecular framework employing short-ranged O···H and C-H···π interactions in the solid state. The copper(II) complex has been evaluated as a bioinspired catalyst in the oxidative transformation of 3,5-di-tert-butylcatechol (DTBC) to o-benzoquinone in acetonitrile with a high turnover number, 2.26´104 h–1. Electrochemical analysis of the copper(II) complex in the presence of DTBC recommends the generation of a catechol/o-benzosemiquinone redox couple during catalytic oxidation with the generation of hydrogen peroxide as a byproduct.
{"title":"A square planar copper(II) complex noncovalently conjugated with a p-cresol for bioinspired catecholase activity","authors":"Subham Mukherjee, Gayetri Sarkar, A. De, Bhaskar Biswas","doi":"10.5155/eurjchem.14.4.499-506.2489","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.499-506.2489","url":null,"abstract":"This work presents the synthesis of an unprecedented p-cresol-conjugated copper(II) complex as a p-cresol-coupled polydentate ligand, its crystal structure, and catecholase activity. X-ray crystallography reveals that the Cu(II) centre adopts a nearly planar coordination geometry. Crystal data for C14H13Cu0.5O3: Monoclinic, space group P21/c (no. 14), a = 5.9204(2) Å, b = 21.5615(10) Å, c = 9.0715(4) Å, β = 91.266(4)°, V = 1157.72(8) Å3, Z = 4, μ(MoKα) = 0.987 mm-1, Dcalc = 1.498 g/cm3, 12647 reflections measured (6.884° ≤ 2Θ ≤ 63.42°), 3233 unique (Rint = 0.0618, Rsigma = 0.0512) which were used in all calculations. The final R1 was 0.0710 (I > 2σ(I)) and wR2 was 0.2173 (all data). The crystallized p-cresol was localized in complex units through intermolecular O···H interactions and formed a 3D supramolecular framework employing short-ranged O···H and C-H···π interactions in the solid state. The copper(II) complex has been evaluated as a bioinspired catalyst in the oxidative transformation of 3,5-di-tert-butylcatechol (DTBC) to o-benzoquinone in acetonitrile with a high turnover number, 2.26´104 h–1. Electrochemical analysis of the copper(II) complex in the presence of DTBC recommends the generation of a catechol/o-benzosemiquinone redox couple during catalytic oxidation with the generation of hydrogen peroxide as a byproduct.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"17 25","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139130234","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}
Pub Date : 2023-12-31DOI: 10.5155/eurjchem.14.4.473-477.2473
Eliana Vanesa Campero, Maria Julia Barrionuevo, A. C. G. Marigliano
The objective of this work is to determine the variation in the nutritional and quality characteristics of blueberries subjected to UV radiation. Blueberries of the variety (JEWEL) provided by Tierra de blueberries, Oran, Monteros, Tucuman were used. The parameters analyzed were variations of the color and content of polyphenols by HPLC and UV-vis. Polyphenols determined by HPLC were: delfinidin-3-galactoside, delfinidine-3-glucoside, cyanidin-3-galactoside, delfinidin-3-arabinoside, cyanidin-3-glucoside, petunidin-3-galactoside, cyanidin-3-arabinoside, petunidin-3-glucoside, peonidin-3-galactoside, petunidin-3-arabinoside, malvidin-3-galactoside and malvidin-3-glucoside. From the results obtained, it is concluded that the polyphenol content varied in the irradiated fruits and in the untreated fruits as a function of time, with the values being closest to the initial time value (control) in the case of irradiated fruits. There were no appreciable differences in color change due to irradiation. At time 0, the color difference in the whole fruit between the treated sample (IFC0) and the standard (NFC0) gave ΔE* values equal to 2.06. After 3 days, the color difference was 3.08 for the natural sample and 6.06 for the treated sample. For this reason, it is considered that irradiation of blueberries is a very appropriate method for conservation, maintaining the nutritional and quality characteristics of blueberries.
这项工作的目的是确定蓝莓在紫外线辐射下营养和质量特性的变化。蓝莓品种(JEWEL)由 Tierra de blueberries, Oran, Monteros, Tucuman 提供。通过高效液相色谱法(HPLC)和紫外可见光谱法(UV-vis)对颜色变化和多酚含量进行了参数分析。通过高效液相色谱法测定的多酚有德尔菲尼丁-3-半乳糖苷、德尔菲尼丁-3-葡萄糖苷、青花素-3-半乳糖苷、德尔菲尼丁-3-阿拉伯糖苷、青花素-3-葡萄糖苷、矮牵牛素-3-半乳糖苷、青花素-3-阿拉伯糖苷、矮牵牛素-3-葡萄糖苷、芍药苷-3-半乳糖苷、矮牵牛素-3-阿拉伯糖苷、麦饭石苷-3-半乳糖苷和麦饭石苷-3-葡萄糖苷。从所得结果可以得出结论,辐照水果和未处理水果中的多酚含量随时间的变化而变化,辐照水果的多酚含量值最接近初始时间值(对照组)。辐照导致的颜色变化没有明显差异。0 时,经处理的样品(IFC0)与标准样品(NFC0)之间的整个水果色差的 ΔE* 值等于 2.06。3 天后,天然样本的色差为 3.08,处理样本的色差为 6.06。因此,我们认为对蓝莓进行辐照是一种非常合适的保存方法,可以保持蓝莓的营养和质量特性。
{"title":"Effect of UV radiation on postharvest conservation of blueberries","authors":"Eliana Vanesa Campero, Maria Julia Barrionuevo, A. C. G. Marigliano","doi":"10.5155/eurjchem.14.4.473-477.2473","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.473-477.2473","url":null,"abstract":"The objective of this work is to determine the variation in the nutritional and quality characteristics of blueberries subjected to UV radiation. Blueberries of the variety (JEWEL) provided by Tierra de blueberries, Oran, Monteros, Tucuman were used. The parameters analyzed were variations of the color and content of polyphenols by HPLC and UV-vis. Polyphenols determined by HPLC were: delfinidin-3-galactoside, delfinidine-3-glucoside, cyanidin-3-galactoside, delfinidin-3-arabinoside, cyanidin-3-glucoside, petunidin-3-galactoside, cyanidin-3-arabinoside, petunidin-3-glucoside, peonidin-3-galactoside, petunidin-3-arabinoside, malvidin-3-galactoside and malvidin-3-glucoside. From the results obtained, it is concluded that the polyphenol content varied in the irradiated fruits and in the untreated fruits as a function of time, with the values being closest to the initial time value (control) in the case of irradiated fruits. There were no appreciable differences in color change due to irradiation. At time 0, the color difference in the whole fruit between the treated sample (IFC0) and the standard (NFC0) gave ΔE* values equal to 2.06. After 3 days, the color difference was 3.08 for the natural sample and 6.06 for the treated sample. For this reason, it is considered that irradiation of blueberries is a very appropriate method for conservation, maintaining the nutritional and quality characteristics of blueberries.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"105 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139135071","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}
Pub Date : 2023-12-31DOI: 10.5155/eurjchem.14.4.494-498.2485
R. Lalancette, Ivan Bernal
We have explored the interaction of [(acac)2V=O] (acac = acetylacetone) with a series of potential ligands which were chosen because of their expected ability to attach themselves onto its sixth (axial) position. Furthermore, some of the species chosen were expected to have the capability of linking pairs of [(acac)2V=O] molecules, thus creating magnetically coupled substances whose behavior would be interesting to document by magnetic as well as structural methods. Some of the synthetic results were surprising in that unexpected products were obtained which we had not envisioned; specifically, herein we describe a tetranuclear vanadyl cluster (Crystal data for C38H51N4O17ClV4: orthorhombic, space group Pca21 (no. 29), a = 26.4698(3) Å, b = 13.5167(2) Å, c = 12.7659(2) Å, V = 4567.44(11) Å3, Z = 4, μ(CuKα) = 7.842 mm-1, Dcalc = 1.53 g/cm3, 41277 reflections measured (6.538° ≤ 2Θ ≤ 137.892°), 7841 unique (Rint = 0.0428, Rsigma = 0.0421) which were used in all calculations; the final R1 was 0.0675 (I > 2σ(I)) and wR2 was 0.1641 (all data)), which is unusual in several aspects of its composition as well as its stereochemistry.
我们探索了[(acac)2V=O](acac = 乙酰丙酮)与一系列潜在配体的相互作用,之所以选择这些配体,是因为预期它们能够附着在[(acac)2V=O]的第六(轴向)位置上。此外,所选的一些配体还具有连接成对[(acac)2V=O]分子的能力,从而产生磁性耦合物质,这些物质的行为值得通过磁性和结构方法进行记录。一些合成结果令人惊讶,因为我们得到了意想不到的产物,而这些产物是我们未曾预料到的;特别是,我们在此描述了一个四核钒钛簇合物(C38H51N4O17ClV4 的晶体数据:正交,空间群 Pca21(no.29), a = 26.4698(3) Å, b = 13.5167(2) Å, c = 12.7659(2) Å, V = 4567.44(11) Å3, Z = 4, μ(CuKα) = 7.842 mm-1,Dcalc = 1.53 g/cm3,测得 41277 个反射(6.538° ≤ 2Θ ≤ 137.892°),7841 个唯一反射(Rint = 0.0428,Rsigma = 0.0421),所有计算均采用了这些反射;最终 R1 为 0.0675(I > 2σ(I)),wR2 为 0.1641(所有数据)),这在其组成以及立体化学的多个方面都是不同寻常的。
{"title":"In an attempt to add ligands to the sixth (axial) position of vanadyl bis-acetylacetonate: A unique tetranuclear vanadyl species","authors":"R. Lalancette, Ivan Bernal","doi":"10.5155/eurjchem.14.4.494-498.2485","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.494-498.2485","url":null,"abstract":"We have explored the interaction of [(acac)2V=O] (acac = acetylacetone) with a series of potential ligands which were chosen because of their expected ability to attach themselves onto its sixth (axial) position. Furthermore, some of the species chosen were expected to have the capability of linking pairs of [(acac)2V=O] molecules, thus creating magnetically coupled substances whose behavior would be interesting to document by magnetic as well as structural methods. Some of the synthetic results were surprising in that unexpected products were obtained which we had not envisioned; specifically, herein we describe a tetranuclear vanadyl cluster (Crystal data for C38H51N4O17ClV4: orthorhombic, space group Pca21 (no. 29), a = 26.4698(3) Å, b = 13.5167(2) Å, c = 12.7659(2) Å, V = 4567.44(11) Å3, Z = 4, μ(CuKα) = 7.842 mm-1, Dcalc = 1.53 g/cm3, 41277 reflections measured (6.538° ≤ 2Θ ≤ 137.892°), 7841 unique (Rint = 0.0428, Rsigma = 0.0421) which were used in all calculations; the final R1 was 0.0675 (I > 2σ(I)) and wR2 was 0.1641 (all data)), which is unusual in several aspects of its composition as well as its stereochemistry.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"49 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139131139","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}
Pub Date : 2023-12-31DOI: 10.5155/eurjchem.14.4.460-465.2456
Ansar Mahmood, S. Zahra, Rashid Mahmood, Asma Sheikh
In this study, native limestone from the Swat area of Pakistan was used for the synthesis of calcium propionate. The powdered limestone was allowed to react with propionic acid and the effect of the synthesis parameters, that is, the particle size (50, 100, 150, and 200 mesh), propionic acid (10, 15, and 30 %), solid-liquid ratio (0.1:10, 0.12:1, 0.14:1, and 0.16:1), reaction time (1, 1.5, 2, and 2.5 hours) and the temperature (60, 80, 90, and 100 °C) on the percentage yield and purity of calcium propionate was studied. The results showed that the optimum synthesis parameters were 200 mesh particle size, 15% propionic acid concentration, 0.14:1 solid-liquid ratio, 2.5 hours reaction time, and 80 °C temperature. The product obtained under optimal conditions was characterized by infrared spectroscopy, thermogravimetry, and scanning electron microscopy. The results revealed that a product having ≥ 99.8% purity with 85% yield can be obtained by this process.
{"title":"Synthesis of calcium propionate from indigenous limestone from Swat area in Pakistan","authors":"Ansar Mahmood, S. Zahra, Rashid Mahmood, Asma Sheikh","doi":"10.5155/eurjchem.14.4.460-465.2456","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.460-465.2456","url":null,"abstract":"In this study, native limestone from the Swat area of Pakistan was used for the synthesis of calcium propionate. The powdered limestone was allowed to react with propionic acid and the effect of the synthesis parameters, that is, the particle size (50, 100, 150, and 200 mesh), propionic acid (10, 15, and 30 %), solid-liquid ratio (0.1:10, 0.12:1, 0.14:1, and 0.16:1), reaction time (1, 1.5, 2, and 2.5 hours) and the temperature (60, 80, 90, and 100 °C) on the percentage yield and purity of calcium propionate was studied. The results showed that the optimum synthesis parameters were 200 mesh particle size, 15% propionic acid concentration, 0.14:1 solid-liquid ratio, 2.5 hours reaction time, and 80 °C temperature. The product obtained under optimal conditions was characterized by infrared spectroscopy, thermogravimetry, and scanning electron microscopy. The results revealed that a product having ≥ 99.8% purity with 85% yield can be obtained by this process.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"54 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139130739","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}
Pub Date : 2023-12-31DOI: 10.5155/eurjchem.14.4.451-459.2459
F. Ondrasik, Š. Kročová
‘Alea iacta est', the die is cast, said the Roman general Gaius Julius Caesar the moment he and his troops crossed the Rubicon River. This phrase refers to a state where everything has already been decided and this decision cannot be taken back. It is at this borderline that humanity now finds itself; its survival is at stake. The basic biogenic components of the environment, such as water, air, and soil, are coming under the pressure of the modern industrial revolution. The products of this anthropogenic activity significantly affect the environment. We live in a time of rapid climate change, melting of glaciers, devastation of nature, mass extermination, or loss of animal and plant species in order to increase human living standards. Man has caused all this in one stage of human life, a generation. Humanity mismanages natural resources and clings to a lifestyle that is vain. It destroys the natural environment on which it is dependent simultaneously. An environmental disaster is coming. Will our blue planet still be livable for future generations? The study deals with one of the components of the environmental environment, not an insignificant one, that is, water. For the moment, recycled water is a neglected and underappreciated resource from the point of view of the Czech Republic and its state authorities. The cleaning process may be inadequate or unreliable, and residual biological and chemical contaminants may pose a risk to human health. This work focuses on the use of purified wastewater mainly for firefighting unit activities in relation to a possible health risk. The result of the study is a clear possible recommendation for the use of recycled wastewater from a technical, technological, and logistical point of view, but taking into account the precautionary principle.
Alea iacta est",即 "大局已定",这是罗马将军盖乌斯-尤利乌斯-凯撒(Gaius Julius Caesar)和他的军队渡过卢比肯河时说的一句话。这句话指的是一切已成定局,且无法挽回的状态。人类现在正处于这一边界线上,其生存岌岌可危。环境的基本生物组成部分,如水、空气和土壤,正受到现代工业革命的压力。人类活动的产物对环境产生了重大影响。为了提高人类的生活水平,我们生活在一个气候变化迅速、冰川融化、大自然遭到破坏、动植物物种大量灭绝或丧失的时代。在人类生活的一个阶段,也就是一代人的时间里,人类造成了这一切。人类滥用自然资源,固守虚荣的生活方式。人类同时破坏了赖以生存的自然环境。环境灾难即将来临。我们的蓝色星球还能供子孙后代居住吗?这项研究涉及环境的一个组成部分,而且不是一个无关紧要的组成部分,那就是水。目前,从捷克共和国及其国家当局的角度来看,循环水是一种被忽视和低估的资源。清洗过程可能不充分或不可靠,残留的生物和化学污染物可能对人类健康构成威胁。这项工作的重点是研究净化废水主要用于消防单位活动可能带来的健康风险。研究的结果是从技术、工艺和后勤角度,但考虑到预防原则,对使用回收废水提出了明确的可行建议。
{"title":"Toxicological aspects of wastewater","authors":"F. Ondrasik, Š. Kročová","doi":"10.5155/eurjchem.14.4.451-459.2459","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.451-459.2459","url":null,"abstract":"‘Alea iacta est', the die is cast, said the Roman general Gaius Julius Caesar the moment he and his troops crossed the Rubicon River. This phrase refers to a state where everything has already been decided and this decision cannot be taken back. It is at this borderline that humanity now finds itself; its survival is at stake. The basic biogenic components of the environment, such as water, air, and soil, are coming under the pressure of the modern industrial revolution. The products of this anthropogenic activity significantly affect the environment. We live in a time of rapid climate change, melting of glaciers, devastation of nature, mass extermination, or loss of animal and plant species in order to increase human living standards. Man has caused all this in one stage of human life, a generation. Humanity mismanages natural resources and clings to a lifestyle that is vain. It destroys the natural environment on which it is dependent simultaneously. An environmental disaster is coming. Will our blue planet still be livable for future generations? The study deals with one of the components of the environmental environment, not an insignificant one, that is, water. For the moment, recycled water is a neglected and underappreciated resource from the point of view of the Czech Republic and its state authorities. The cleaning process may be inadequate or unreliable, and residual biological and chemical contaminants may pose a risk to human health. This work focuses on the use of purified wastewater mainly for firefighting unit activities in relation to a possible health risk. The result of the study is a clear possible recommendation for the use of recycled wastewater from a technical, technological, and logistical point of view, but taking into account the precautionary principle.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"54 26","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139130677","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}
The N,O-linked Cu(II)-based coordination complex was synthesized hydrothermally and characterized by SC-XRD, FTIR spectroscopy, and FE-SEM. Single crystal X-ray diffraction studies showed that the complex crystallizes in a square pyramidal geometry and belongs to the monoclinic crystal system with the space group P21/n. Crystal data for C14H13CuN3O6: a = 8.7355(11) Å, b = 17.646(2) Å, c = 9.8036(12) Å, β = 98.506(6)°, V = 1494.6(3) Å3, Z = 4, μ(MoKα) = 1.500 mm-1, Dcalc = 1.701 g/cm3, 5120 reflections measured (4.616° ≤ 2Θ ≤ 49.982°), 1953 unique (Rint = 0.0316, Rsigma = 0.0718) which were used in all calculations. The final R1 was 0.0380 (I > 2σ(I)) and wR2 was 0.0972 (all data). The experimental antibacterial activity studies performed using the disc diffusion method revealed that the complex is indeed acting as a good antibacterial agent against Staphylococcus aureus and Escherichia coli. A better understanding of the binding mechanisms was uncovered through comparative molecular docking investigations. The docking score for the target S. aureus glyrase complex with DNA (PDB id-2XCS) was found to be -7.1 kcal/mol, while the docking score for dialkylglycine decarboxylase (PDB id-1D7U) was -5.2 kcal/mol. The high docking score of the complex with the target protein allowed the complex to act as a potential antibacterial agent. These results were also supported by other theoretical studies such as DFT calculations and pharmacokinetic studies. The correlation between the HOMO-LUMO energy gap and antibacterial activity was studied computationally. Hirshfeld surface analysis and pharmacokinetic studies were also performed for this crystal for a better understanding of the intermolecular interactions and ADME properties.
{"title":"Hydrothermally synthesized (N,O)-linked Cu(II)-based coordination complex as a potential antibacterial agent","authors":"Anmol Chettri, Sudarshan Pradhan, Pritika Gurung, Sriparna Roy, Biswajit Sinha","doi":"10.5155/eurjchem.14.4.429-438.2465","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.429-438.2465","url":null,"abstract":"The N,O-linked Cu(II)-based coordination complex was synthesized hydrothermally and characterized by SC-XRD, FTIR spectroscopy, and FE-SEM. Single crystal X-ray diffraction studies showed that the complex crystallizes in a square pyramidal geometry and belongs to the monoclinic crystal system with the space group P21/n. Crystal data for C14H13CuN3O6: a = 8.7355(11) Å, b = 17.646(2) Å, c = 9.8036(12) Å, β = 98.506(6)°, V = 1494.6(3) Å3, Z = 4, μ(MoKα) = 1.500 mm-1, Dcalc = 1.701 g/cm3, 5120 reflections measured (4.616° ≤ 2Θ ≤ 49.982°), 1953 unique (Rint = 0.0316, Rsigma = 0.0718) which were used in all calculations. The final R1 was 0.0380 (I > 2σ(I)) and wR2 was 0.0972 (all data). The experimental antibacterial activity studies performed using the disc diffusion method revealed that the complex is indeed acting as a good antibacterial agent against Staphylococcus aureus and Escherichia coli. A better understanding of the binding mechanisms was uncovered through comparative molecular docking investigations. The docking score for the target S. aureus glyrase complex with DNA (PDB id-2XCS) was found to be -7.1 kcal/mol, while the docking score for dialkylglycine decarboxylase (PDB id-1D7U) was -5.2 kcal/mol. The high docking score of the complex with the target protein allowed the complex to act as a potential antibacterial agent. These results were also supported by other theoretical studies such as DFT calculations and pharmacokinetic studies. The correlation between the HOMO-LUMO energy gap and antibacterial activity was studied computationally. Hirshfeld surface analysis and pharmacokinetic studies were also performed for this crystal for a better understanding of the intermolecular interactions and ADME properties.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"97 37","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139131528","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}
Pub Date : 2023-12-31DOI: 10.5155/eurjchem.14.4.486-493.2480
S. Kristyán
Using energy operators RC1-nRD1-m, RC1-nr12-m, and r12-nr13-m with small (n, m) values is fundamental in electronic structure calculations. Analytical integrations of the cases (n, m) = (1, 0) and (0, 1) are based on the Laplace transformation with the integrand exp(-a2t2), the other cases are based on the Laplace transformation with the integrand exp(-a2t) and the two-dimensional version of the Boys function. These analytic expressions, with Gaussian function integrands, are useful for manipulation with higher moments of interelectronic distances, for example, in correlation calculations. The equations derived help to evaluate the one-, two-, and three-electron Coulomb integrals, òρ(1)RC1-nRD1-mdr1, òρ(1)ρ(2)RC1-nr12-mdr1dr2, and òρ(1)ρ(2)ρ(3)r12-nr13-mdr1dr2dr3, wherein ρ(i) is the one-electron density describing the electron clouds in molecules, solids, or any media or ensemble of materials. Analytical solutions to integrals are more useful than numeric solutions; however, the former is not available in many cases. We evaluate these integrals numerically, even more so, the òf(ρ(1))dr1 to òf(ρ(1),ρ(2),ρ(3))dr1dr2dr3 with the analytical function f. For this task, the commonly used density functional theory numerical integration scheme has been elaborated to 6 and 9 dimensions via Descartes product. More importantly, this numerical integration scheme works not only for Gaussian type but also for Slaterian types. Analogy is commented on in terms of the powerful empirical correction between quantum potential energy correction and the empirically corrected Newton’s universal law of gravity in the explanation of dark matter and energy, as well as its relation to Hartree-Fock and Kohn-Sham formalisms.
{"title":"Evaluation of Coulomb integrals with various energy operators to estimate the correlation energy in electronic structure calculations for molecules","authors":"S. Kristyán","doi":"10.5155/eurjchem.14.4.486-493.2480","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.486-493.2480","url":null,"abstract":"Using energy operators RC1-nRD1-m, RC1-nr12-m, and r12-nr13-m with small (n, m) values is fundamental in electronic structure calculations. Analytical integrations of the cases (n, m) = (1, 0) and (0, 1) are based on the Laplace transformation with the integrand exp(-a2t2), the other cases are based on the Laplace transformation with the integrand exp(-a2t) and the two-dimensional version of the Boys function. These analytic expressions, with Gaussian function integrands, are useful for manipulation with higher moments of interelectronic distances, for example, in correlation calculations. The equations derived help to evaluate the one-, two-, and three-electron Coulomb integrals, òρ(1)RC1-nRD1-mdr1, òρ(1)ρ(2)RC1-nr12-mdr1dr2, and òρ(1)ρ(2)ρ(3)r12-nr13-mdr1dr2dr3, wherein ρ(i) is the one-electron density describing the electron clouds in molecules, solids, or any media or ensemble of materials. Analytical solutions to integrals are more useful than numeric solutions; however, the former is not available in many cases. We evaluate these integrals numerically, even more so, the òf(ρ(1))dr1 to òf(ρ(1),ρ(2),ρ(3))dr1dr2dr3 with the analytical function f. For this task, the commonly used density functional theory numerical integration scheme has been elaborated to 6 and 9 dimensions via Descartes product. More importantly, this numerical integration scheme works not only for Gaussian type but also for Slaterian types. Analogy is commented on in terms of the powerful empirical correction between quantum potential energy correction and the empirically corrected Newton’s universal law of gravity in the explanation of dark matter and energy, as well as its relation to Hartree-Fock and Kohn-Sham formalisms.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"124 39","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139134814","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}
Pub Date : 2023-12-31DOI: 10.5155/eurjchem.14.4.445-450.2445
Eric Foto, O. Allahdin, Olga Biteman, N. Poumaye
The study of the isotopic composition of rainwater discussed in this article allows isotopic characterization of rainfall recorded in the Bangui region over 11 years at two stations. It will highlight the relationships between isotopes, climatic parameters, and temporal variation before defining the local meteoric line, which constitutes the reference point for the region. The results obtained after a follow-up of eleven years without interruption showed two major physical effects, the effect of the rainfall influences more strongly the composition in isotopes, the contents in isotopes vary inversely with the precipitation. For example, heavy rainfall in August and September saw a strong depletion of δ¹⁸O and δ²H contents. These values reach up to -4.96‰ for δ¹⁸O and -28.3‰ for δ²H. Similar, although weaker, effects are observed for July and October precipitation. We also note that the isotope contents at the Bangui University station are lower than those measured at the Bangui Sodeca station located at 386 m altitude on the Lower Ubangi Hill, which is similar to a pseudo-altitude effect. The evolution of stable isotope content in water as a function of meteorological parameters (temperature, rainfall, altitude) has allowed us to determine a local meteorological line for the city of Bangui from two measuring stations defined as follows: δ2H = 7.6 × δ18O + 10.4 (R2 = 0.9909) Université de Bangui, δ2H = 8.4 × δ18O + 12.5 (R2 = 0.9909) Bangui-Sodeca and δ2H = 7.9 × δ18O + 11.3 (R2 = 0.9939) Bangui local meteoric water lines.
{"title":"Isotopic study of rainfall and definition of local meteoric water lines: Case of the rainfall stations of the city of Bangui in Central African Republic","authors":"Eric Foto, O. Allahdin, Olga Biteman, N. Poumaye","doi":"10.5155/eurjchem.14.4.445-450.2445","DOIUrl":"https://doi.org/10.5155/eurjchem.14.4.445-450.2445","url":null,"abstract":"The study of the isotopic composition of rainwater discussed in this article allows isotopic characterization of rainfall recorded in the Bangui region over 11 years at two stations. It will highlight the relationships between isotopes, climatic parameters, and temporal variation before defining the local meteoric line, which constitutes the reference point for the region. The results obtained after a follow-up of eleven years without interruption showed two major physical effects, the effect of the rainfall influences more strongly the composition in isotopes, the contents in isotopes vary inversely with the precipitation. For example, heavy rainfall in August and September saw a strong depletion of δ¹⁸O and δ²H contents. These values reach up to -4.96‰ for δ¹⁸O and -28.3‰ for δ²H. Similar, although weaker, effects are observed for July and October precipitation. We also note that the isotope contents at the Bangui University station are lower than those measured at the Bangui Sodeca station located at 386 m altitude on the Lower Ubangi Hill, which is similar to a pseudo-altitude effect. The evolution of stable isotope content in water as a function of meteorological parameters (temperature, rainfall, altitude) has allowed us to determine a local meteorological line for the city of Bangui from two measuring stations defined as follows: δ2H = 7.6 × δ18O + 10.4 (R2 = 0.9909) Université de Bangui, δ2H = 8.4 × δ18O + 12.5 (R2 = 0.9909) Bangui-Sodeca and δ2H = 7.9 × δ18O + 11.3 (R2 = 0.9939) Bangui local meteoric water lines.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"113 35","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139135429","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}
Pub Date : 2023-09-30DOI: 10.5155/eurjchem.14.3.362-369.2451
Mary Mambwe, Kennedy Kabaso Kalebaila, Todd Johnson, John Moma
Natural materials such as clay are valued for their favorable physical and chemical characteristics on the surface. In this study, the selected Zambian clay materials are immobilized with TiO2 and manganese ions to determine their suitability for use as photocatalysts. SiO2 and Al2O3 oxide composition of Zambian clays was obtained in the range of 35.08-52.63/35.15-52.72 and 13.85-21.73/13.77-21.80, respectively, by inductively coupled plasma (ICP) and X-ray fluorescence (XRF); while Energy dispersive spectroscopy (EDS) of modified clays showed that they have 1.54% incorporation of Ti and 4.98% Mn for Chingola clay to act as UV-Vis absorbers. According to the powder X-ray diffraction analysis of raw clays, the primary phase of all samples is quartz and contains low concentrations of bentonite and kaolinite. The scanning electron microscope (SEM) showed fluffy morphology with agglomeration, while the particle sizes of the clay photocatalysts with the use of transmission electron microscopy (TEM) ranged between 3.0 and 4.8 nm. UV-vis spectroscopy of the samples showed bandgap energies ranging from 2.52-3.08 eV. The surface areas, pore volumes, and pore sizes of the investigated modified and unmodified clays determined by the Brunauer, Teller, Emmett/Barrett Joyner Halenda (BET/BJH) model ranged from 12.06-64.51 m2/g, 0.029-0.068 cm3/g, and 0.642-2.802 nm, respectively. To enhance the mixing of oil and clay, the adsorbents were grafted with silane and confirmed by Fourier transform infrared (FTIR) spectroscopy through CH peaks at ~1450 and ~2860 cm-1. The modified clay materials exhibited favorable properties for use as photocatalysts.
{"title":"Modification and characterization of selected Zambian clays for potential use as photocatalysts","authors":"Mary Mambwe, Kennedy Kabaso Kalebaila, Todd Johnson, John Moma","doi":"10.5155/eurjchem.14.3.362-369.2451","DOIUrl":"https://doi.org/10.5155/eurjchem.14.3.362-369.2451","url":null,"abstract":"Natural materials such as clay are valued for their favorable physical and chemical characteristics on the surface. In this study, the selected Zambian clay materials are immobilized with TiO2 and manganese ions to determine their suitability for use as photocatalysts. SiO2 and Al2O3 oxide composition of Zambian clays was obtained in the range of 35.08-52.63/35.15-52.72 and 13.85-21.73/13.77-21.80, respectively, by inductively coupled plasma (ICP) and X-ray fluorescence (XRF); while Energy dispersive spectroscopy (EDS) of modified clays showed that they have 1.54% incorporation of Ti and 4.98% Mn for Chingola clay to act as UV-Vis absorbers. According to the powder X-ray diffraction analysis of raw clays, the primary phase of all samples is quartz and contains low concentrations of bentonite and kaolinite. The scanning electron microscope (SEM) showed fluffy morphology with agglomeration, while the particle sizes of the clay photocatalysts with the use of transmission electron microscopy (TEM) ranged between 3.0 and 4.8 nm. UV-vis spectroscopy of the samples showed bandgap energies ranging from 2.52-3.08 eV. The surface areas, pore volumes, and pore sizes of the investigated modified and unmodified clays determined by the Brunauer, Teller, Emmett/Barrett Joyner Halenda (BET/BJH) model ranged from 12.06-64.51 m2/g, 0.029-0.068 cm3/g, and 0.642-2.802 nm, respectively. To enhance the mixing of oil and clay, the adsorbents were grafted with silane and confirmed by Fourier transform infrared (FTIR) spectroscopy through CH peaks at ~1450 and ~2860 cm-1. The modified clay materials exhibited favorable properties for use as photocatalysts.","PeriodicalId":11778,"journal":{"name":"European Journal of Chemistry","volume":"36 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136342121","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}