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Theoretical calculations on layered perovskites: implications for photocatalysis 层状钙钛矿的理论计算:光催化的意义
Pub Date : 2014-12-31 DOI: 10.1080/2164232x.2014.921386
Xiang Liu, K. Sohlberg
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引用次数: 0
Stability constants and complex formation equilibria between iron, calcium, and zinc metal ions with vitamin B9 and glycine 铁、钙、锌金属离子与维生素B9和甘氨酸之间的稳定常数和络合形成平衡
Pub Date : 2014-09-05 DOI: 10.1080/2164232X.2014.941115
A. Fazary, A. Ramadan
The complexation equilibria of folic acid (FA) and glycine (Gly) were studied in aqueous solutions at room temperature (ca. 298.15 K) and in fixed ionic strength (0.15 mol.dm−3 NaNO3), by means of potentiometry technique. The ferric (Fe3+), ferrous (Fe2+), calcium (Ca2+), and zinc (Zn2+) complex-forming capacities of FA and Gly, and their overall stability constants in aqueous solutions were obtained by applying the potentiometric data in Hyperquad 2008 computer program. From the determined stability constants of the metal complex species, the concentration distribution of the various metal ion complex species involving FA and Gly in solutions was estimated using HySS 2009 software. The complex species distribution diagrams were explained and discussed. Supplementary, the Gibbs free energies and the molecular structures of the formed complexes were evaluated and predicted using Gaussian 09 software molecular modeling and calculations. GRAPHICAL ABSTRACT
采用电位滴定法研究了叶酸(FA)和甘氨酸(Gly)在室温(约298.15 K)和固定离子强度(0.15 mol.dm−3 NaNO3)条件下的络合平衡。利用Hyperquad 2008计算机程序计算了FA和Gly的三价铁(Fe3+)、亚铁(Fe2+)、钙(Ca2+)和锌(Zn2+)络合物形成能力及其在水溶液中的总体稳定常数。根据测定的金属配合物稳定常数,利用HySS 2009软件估计了溶液中FA和Gly的各种金属离子配合物的浓度分布。对复杂的物种分布图进行了解释和讨论。利用Gaussian 09软件进行分子建模和计算,对所形成的配合物的吉布斯自由能和分子结构进行了评价和预测。图形抽象
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引用次数: 16
Synthesis, spectral characterization and biological activity studies of transition metal complexes of Schiff base ligand containing indole moiety 含吲哚席夫碱配体过渡金属配合物的合成、光谱表征及生物活性研究
Pub Date : 2014-03-27 DOI: 10.1080/2164232X.2014.889580
Fazlur Rahaman, B. Mruthyunjayaswamy
A new series of transition metal complexes of Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II), with a tridentate (oxygen nitrogen nitrogen) ligand 3,5-dimethyl-N′-[(1E)-1′-pyridin-2′-ylethylidene]-1H-indole-2-carbohydrazide (L) have been synthesized and characterized on the basis of analytical, magnetic susceptibility, infra red, nuclear magnetic resonance, fast atom bombardment-mass, electron paramagnetic resonance spectral studies, X-ray powder diffraction and UV-visible spectral data. Based on analytical and molar conductance data, the complexes may be formulated as [M(L)2]·(H2O)n, where M˭ Co, Cu and Ni and [M(L)Cl2].(H2O)n, where M=Zn, Cd and Hg. The spectral studies revealed that, an octahedral geometry for Co(II), Ni(II) and Cu(II) complexes, whereas square pyramidal geometry for Zn(II), Cd(II) and Hg(II) complexes. The ligand and its Co(II) complex have been characterized by X-ray powder diffraction studies. The ligand and its complexes were tested for their antibacterial activity against Escherichia coli & Staphyloccocus aureus and antifungal activity against Aspergillus niger & Candida albicans.
合成了一系列新的过渡金属配合物Co(II)、Ni(II)、Cu(II)、Zn(II)、Cd(II)和Hg(II),并以三齿(氧氮氮)配体3,5-二甲基- n ' -[(1E)-1 ' -吡啶-2 ' -乙基乙基]- 1h -吲哚-2-碳酰肼(L)为配体,通过分析、磁化率、红外、核磁共振、快速原子轰击质量、电子顺磁共振光谱、x射线粉末衍射和紫外可见光谱数据对其进行了表征。根据分析和摩尔电导数据,配合物可表示为[M(L)2]·(H2O)n,其中M˭Co、Cu和Ni和[M(L)Cl2].(H2O)n,其中M=Zn、Cd和Hg。光谱研究表明,Co(II)、Ni(II)和Cu(II)配合物为八面体结构,而Zn(II)、Cd(II)和Hg(II)配合物为方锥体结构。该配体及其Co(II)配合物已通过x射线粉末衍射研究进行了表征。检测了该配体及其配合物对大肠杆菌和金黄色葡萄球菌的抑菌活性以及对黑曲霉和白色念珠菌的抑菌活性。
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引用次数: 32
Synthesis, characterization, fluorescence and biological studies of Mn(II), Fe(III) and Zn(II) complexes of Schiff bases derived from Isatin and 3-substituted-4-amino-5-mercapto-1,2,4-triazoles Isatin和3-取代-4-氨基-5-巯基-1,2,4-三唑衍生的Schiff碱Mn(II)、Fe(III)和Zn(II)配合物的合成、表征、荧光和生物学研究
Pub Date : 2014-03-25 DOI: 10.1080/2164232X.2014.884939
S. Patil, M. Manjunatha, A. Kulkarni, P. S. Badami
A series of Mn(II), Fe(III) and Zn(II) complexes have been synthesized with Schiff bases derived from isatin and 3-substituted-4-amino-5-mercapto-1,2,4-triazole. The elemental, spectroscopic (Infrared, nuclear magnetic resonance, ultraviolet-visible, fast atom bombardment-mass, fluorescence and electrochemistry) and magnetic studies suggested that the metal complexes possess octahedral geometry. The Schiff bases and their metal complexes exhibit fluorescent properties. The antimicrobial studies of Schiff bases and their metal complexes against various bacterial (Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa and Bacillus subtilis) and fungal (Aspergillus niger, and Penicillium chrysogenum) species by the minimum inhibitory concentration method revealed that the metal complexes possess more healing antibacterial activities than the Schiff bases. DNA cleavage property of Mn(II), Fe(III) and Zn(II) complexes revealed the important role of metal ion in the biological system.
以isatin和3-取代-4-氨基-5-巯基-1,2,4-三唑为原料,合成了一系列Mn(II), Fe(III)和Zn(II)配合物。元素、光谱(红外、核磁共振、紫外可见、快原子轰击质量、荧光和电化学)和磁性研究表明,金属配合物具有八面体的几何结构。希夫碱及其金属配合物具有荧光特性。用最小抑菌浓度法研究了希夫碱及其金属配合物对多种细菌(大肠杆菌、金黄色葡萄球菌、铜绿假单胞菌和枯草芽孢杆菌)和真菌(黑曲霉、青霉)的抑菌活性,结果表明,金属配合物比希夫碱具有更强的愈合性抑菌活性。Mn(II)、Fe(III)和Zn(II)配合物的DNA切割特性揭示了金属离子在生物系统中的重要作用。
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引用次数: 20
Synthesis and characterization of mononuclear copper(II) complex of tetradentate N2S2 donor set and the study of DNA and bovine serum albumin binding 四齿N2S2供体单核铜(II)配合物的合成、表征及DNA与牛血清白蛋白结合的研究
Pub Date : 2014-03-18 DOI: 10.1080/2164232X.2014.887448
S. Sarkar, B. Das
One mononuclear copper(II) complex, containing neutral tetradentate NSSN-type ligands, of formulation [Cu II(L 1)Cl]ClO 4 (1), was synthesized and isolated in pure form [where L 1˭ 1,3-bis(3-pyridylmethylthio)propane]. Green-colored copper(II) complex was characterized by physicochemical, spectroscopic methods and conductivity measurement. These experimental data matched well with the proposed structure of the complex. Biological activity of the complex (1) toward calf thymus DNA and bovine serum albumin has been examined systematically and groove-binding behavior of the Copper(II) complex 1 with calf thymus DNA has been observed from the spectral study.
合成了一种含有中性四齿nssn型配体的单核铜(II)配合物,其分子式为[Cu II(l1)Cl] clo4(1)],并以纯形式分离得到[其中l1˭1,3-二(3-吡啶基甲基硫)丙烷]。采用理化、光谱学、电导率等方法对绿铜配合物进行了表征。这些实验数据与所提出的复合物结构吻合良好。络合物(1)对小牛胸腺DNA和牛血清白蛋白的生物活性已经进行了系统的研究,并且从光谱研究中观察到铜(II)络合物1与小牛胸腺DNA的凹槽结合行为。
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引用次数: 5
Synthesis, characterization and biological profile of metal and azo-metal complexes of embelin 栓塞金属及偶氮金属配合物的合成、表征及生物学特性
Pub Date : 2014-03-18 DOI: 10.1080/2164232X.2014.886963
R. Aravindhan, T. Sreelatha, P. Perumal, A. Gnanamani
The present study emphasizes synthesis and bioprofiling of embelin, embelin-metal (EM) and embelin-azo-metal (EAM) complexes in detail. EM complexes were prepared using pure embelin and d-block transition elements, namely Mn, Fe, Co, Ni, Cu, and Zn. Similarly, EAM complexes were synthesized using phenyl azo-embelin with the said transition metals. Embelin, EM, and EAM complexes were subjected to ultra violet visible spectroscopy, Fourier transform infrared spectroscopy, nuclear magnetic resonance, electrospray ionization mass spectrometry, thermogravimetric analysis, carbon hydrogen nitrogen sulfur analysis. With regard to bioprofiling, the test complexes were studied for the antioxidant and antimicrobial activities. Results revealed that the prepared EM and EAM complexes form octahedral complexes with embelin with the yield in the range of 45–75%. All the instrumental analyses authenticate the interaction of metals with bidentate embelin through its enolic and quinonic oxygen atoms as [M(Emb)2(H2O)2]H2O and [M(Emb-Azo)2(H2O)2]. The antioxidant profile studies suggested that upon complexation with metals, the free radical scavenging activity of embelin reduced significantly. But, with regard to antimicrobial activity, cobalt and nickel embelin complexes displayed>80% growth inhibition in comparison with embelin alone. The hemolytic activity studies suggested that both embelin and the metal complexes are non-hemolytic. The reason for the reduction in antioxidant and an increase in antimicrobial activities were discussed in detail.
本研究重点介绍了血管内皮素、血管内皮-金属(EM)和血管内皮-偶氮金属(EAM)配合物的合成和生物谱分析。EM配合物采用纯embelin和d-嵌段过渡元素Mn、Fe、Co、Ni、Cu和Zn制备。同样地,用苯基偶氮栓塞与上述过渡金属合成了EAM配合物。对Embelin、EM和EAM配合物进行了紫外可见光谱、傅里叶变换红外光谱、核磁共振、电喷雾电离质谱、热重分析、碳氢氮硫分析。在生物分析方面,研究了测试配合物的抗氧化和抗菌活性。结果表明,制备的EM和EAM配合物与栓塞形成八面体配合物,产率在45 ~ 75%之间。所有的仪器分析都证实了金属与双齿动脉的相互作用,通过它的烯醛和醌氧原子[M(Emb)2(H2O)2]H2O和[M(Emb-偶氮)2(H2O)2]。抗氧化谱研究表明,与金属络合后,栓塞的自由基清除能力明显降低。但是,在抗菌活性方面,钴和镍栓塞复合物与单独栓塞相比,显示出>80%的生长抑制作用。溶血活性研究表明,栓塞和金属配合物均无溶血作用。详细讨论了其抗氧化活性降低、抗菌活性增加的原因。
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引用次数: 18
Welcome to the inaugural issue of Complex Metals! 欢迎来到《复杂金属》杂志的创刊号!
Pub Date : 2014-03-18 DOI: 10.1080/2164232X.2014.899068
D. Harding, Jack Lu
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引用次数: 0
Synthesis, characterization and antifungal studies of metalloquinolone [Cd2(nal)2(phen)2(Cl)2] 金属喹诺酮[Cd2(nal)2(phen)2(Cl)2]的合成、表征及抗真菌研究
Pub Date : 2014-03-18 DOI: 10.1080/2164232X.2014.889581
A. Debnath, F. Hussain, D. Masram
A novel dinuclear, distorted octahedral complex of nalidixic acid (nal) with Cd(II) metal ion with the formula [Cd2(Nal)2(Phen)2(Cl)2] has been synthesized in the presence of N-containing heterocyclic ligand, 1,10-phenanthroline (phen). The synthesized metal complex was characterized using CHN analysis, Fourier transformed infra-red, thermo gravimetric analysis, differential scanning chalorimetry, nuclear magnetic resonance, ultra violet-visible and single-crystal X-ray diffraction. The newly synthesized complex shows more pronounced antifungal activity compared with the parent quinolone against four fungi, namely Pythium aphanidermatum, Sclerotinia rolfsii, Rhizoctonia solani and Rhizoctonia bataticola.
在含n杂环配体1,10-菲罗啉(Phen)存在下,合成了一种新的双核畸变八面体钠二酸(nal)与镉(II)金属离子配合物[Cd2(nal) 2(Phen)2(Cl)2]。利用CHN分析、傅里叶变换红外、热重分析、差示扫描比色、核磁共振、紫外可见和单晶x射线衍射对合成的金属配合物进行了表征。与母体喹诺酮相比,新合成的配合物对蛇皮霉、罗氏菌核菌、solani根丝核菌和bataticola根丝核菌的抑菌活性更明显。
{"title":"Synthesis, characterization and antifungal studies of metalloquinolone [Cd2(nal)2(phen)2(Cl)2]","authors":"A. Debnath, F. Hussain, D. Masram","doi":"10.1080/2164232X.2014.889581","DOIUrl":"https://doi.org/10.1080/2164232X.2014.889581","url":null,"abstract":"A novel dinuclear, distorted octahedral complex of nalidixic acid (nal) with Cd(II) metal ion with the formula [Cd2(Nal)2(Phen)2(Cl)2] has been synthesized in the presence of N-containing heterocyclic ligand, 1,10-phenanthroline (phen). The synthesized metal complex was characterized using CHN analysis, Fourier transformed infra-red, thermo gravimetric analysis, differential scanning chalorimetry, nuclear magnetic resonance, ultra violet-visible and single-crystal X-ray diffraction. The newly synthesized complex shows more pronounced antifungal activity compared with the parent quinolone against four fungi, namely Pythium aphanidermatum, Sclerotinia rolfsii, Rhizoctonia solani and Rhizoctonia bataticola.","PeriodicalId":10590,"journal":{"name":"Complex Metals","volume":"219 1","pages":"102 - 96"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73236309","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: 6
Theoretical calculations on layered perovskites: implications for photocatalysis 层状钙钛矿的理论计算:光催化的意义
Pub Date : 2014-03-18 DOI: 10.1080/2164232X.2014.891950
Xiang Liu, K. Sohlberg
The application of first-principles calculations to the study of layered perovskites is reviewed here, with an emphasis on properties relevant to the use of these materials in photocatalysis. First, the accuracies of the theoretical methods in common use for the study of layered perovskites are compared. The main body of the article then reviews studies of the bulk atomic and electronic structures of pure and doped perovskites; first-principles thermodynamics studies; studies of surfaces and studies of adsorption on surfaces.
本文综述了第一性原理计算在层状钙钛矿研究中的应用,重点介绍了这些材料在光催化中的应用。首先,比较了层状钙钛矿研究常用理论方法的精度。然后,文章的主体回顾了纯钙钛矿和掺杂钙钛矿的体原子和电子结构的研究;热力学第一性原理研究;表面和表面吸附的研究。
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引用次数: 24
Diethyl ether-modified calix[4]pyrrole receptor: thermodynamics of lead cation complexation – lead extraction from water by its polymer 二乙醚修饰杯[4]吡咯受体:铅阳离子络合的热力学——聚合物从水中萃取铅
Pub Date : 2014-03-18 DOI: 10.1080/2164232X.2014.884940
Ismail Abbas, Hasan Shamseddine, H. Hammud
A new calix[4]pyrrole-based macrocycle, meso-tetramethyltetrakis-[4-(2-ethoxy)ethoxyphenyl]calix[4]pyrrole, (2) has been prepared and characterized. The binding ability of (2) for metal cations were investigated by ultraviolet–visible spectrophotometry in acetonitrile at 298.15 K. Stability constant and thermodynamic parameters for 1:1 binding interaction between (2) and Pb(II) cation were measured at different temperatures. Ether calix[4]pyrrole polymer, (4) was also synthesized. Solid-phase extraction of Pb(II) cation by (4) from the aqueous media has been studied using the batch method. Various significant extraction parameters (mass, lead concentration, temperature, and time) have been evaluated. Analysis of equilibrium data shows linear fitting with the Langmuir isotherm. Uptake capacity was found to be 80 mg g−1 at 298.15 K. Kinetic studies show a pseudo-second-order reaction mechanism. The thermodynamic parameters of extractions were also calculated.
合成了一种新的杯[4]吡咯基大环[4-(2-乙氧基)乙氧基]杯[4]吡咯(2)并进行了表征。用紫外可见分光光度法研究了(2)在298.15 K乙腈中对金属阳离子的结合能力。测定了(2)与Pb(II)阳离子在不同温度下1:1结合相互作用的稳定常数和热力学参数。还合成了醚杯[4]吡咯聚合物(4)。采用间歇法研究了(4)固相萃取铅(II)阳离子。各种重要的提取参数(质量,铅浓度,温度和时间)进行了评估。平衡数据的分析表明与Langmuir等温线线性拟合。在298.15 K下,其吸收能力为80 mg g−1。动力学研究表明该反应为准二级反应机理。计算了萃取物的热力学参数。
{"title":"Diethyl ether-modified calix[4]pyrrole receptor: thermodynamics of lead cation complexation – lead extraction from water by its polymer","authors":"Ismail Abbas, Hasan Shamseddine, H. Hammud","doi":"10.1080/2164232X.2014.884940","DOIUrl":"https://doi.org/10.1080/2164232X.2014.884940","url":null,"abstract":"A new calix[4]pyrrole-based macrocycle, meso-tetramethyltetrakis-[4-(2-ethoxy)ethoxyphenyl]calix[4]pyrrole, (2) has been prepared and characterized. The binding ability of (2) for metal cations were investigated by ultraviolet–visible spectrophotometry in acetonitrile at 298.15 K. Stability constant and thermodynamic parameters for 1:1 binding interaction between (2) and Pb(II) cation were measured at different temperatures. Ether calix[4]pyrrole polymer, (4) was also synthesized. Solid-phase extraction of Pb(II) cation by (4) from the aqueous media has been studied using the batch method. Various significant extraction parameters (mass, lead concentration, temperature, and time) have been evaluated. Analysis of equilibrium data shows linear fitting with the Langmuir isotherm. Uptake capacity was found to be 80 mg g−1 at 298.15 K. Kinetic studies show a pseudo-second-order reaction mechanism. The thermodynamic parameters of extractions were also calculated.","PeriodicalId":10590,"journal":{"name":"Complex Metals","volume":"26 1","pages":"57 - 68"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84218969","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: 11
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Complex Metals
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