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Computation of edge- and vertex-degree-based topological indices for tetrahedral sheets of clay minerals 基于边缘和顶点度的四面体粘土矿物薄片拓扑指数的计算
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0007
A. Ahmad, A. Ahmad, Muhammad Azeem
Abstract In terms of soil conditions, clay minerals infrequently occur as homogenous mixtures of single constituents, gatherings, stages, or types of minerals. Rather, they contain intricate arrays of essential minerals and rippling intermediates of numerous basic and synergistic mixtures. There is also the possibility that a discrete mineral grain is composed of more than one clay type or has sections that are intermediate amongst two chosen minerals. Such minerals are alluded to as inter-stratified or mixed-layer minerals. The structures of clay minerals are the most researched compound in contemporary materials science. Tetrahedral sheets of clay minerals (TSCM) are one of the most well-known structures concentrated in materials science. QSPR/QSAR of the TSCM compounds requires articulations for the topological characteristic of these substances. Topological descriptors are indispensable gadgets for exploring chemical substances to understand the basic geography or physical properties of such chemical structures. In this article, we determine the edge-vertex-degree and vertex-edge-degree topological indices for TSCM.
就土壤条件而言,粘土矿物很少以单一成分、集合体、阶段或矿物类型的均质混合物的形式出现。更确切地说,它们包含了复杂的基本矿物质阵列和许多基本和协同混合物的涟漪中间体。还有一种可能性是,一种分离的矿物颗粒由一种以上的粘土类型组成,或者其部分介于两种选定的矿物之间。这种矿物被称为层间矿物或混合层矿物。粘土矿物的结构是当代材料科学中研究最多的化合物。四面体粘土矿物薄片是材料科学中最著名的结构之一。TSCM化合物的QSPR/QSAR需要阐明这些物质的拓扑特性。拓扑描述符是探索化学物质、了解化学结构的基本地理或物理性质所不可缺少的工具。在本文中,我们确定了TSCM的边-顶点度和顶点-边缘度拓扑指标。
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引用次数: 9
Core–shell structured magnetic MCM-41-type mesoporous silica-supported Cu/Fe: A novel recyclable nanocatalyst for Ullmann-type homocoupling reactions 核壳结构磁性MCM-41型中孔二氧化硅负载Cu/Fe:一种用于Ullmann型均偶联反应的新型可回收纳米催化剂
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0018
M. Abdollahi-Alibeik, Zahra Ramazani
Abstract In this study, a novel magnetic MCM-41-type mesoporous silica-supported Fe/Cu (Fe3O4@Fe–Cu/MCM-41) was prepared, characterized, and used as a heterogeneous catalyst for the synthesis of symmetric biaryls by Ullmann cross-coupling reaction. This nanocomposite was characterized using Fourier transform infrared spectroscopy, energy-dispersive X-ray spectroscopy, X-ray diffraction, and nitrogen adsorption–desorption isotherm. The Fe3O4@Fe–Cu/MCM-41 was applied as an efficient catalyst in the synthesis of biaryls under optimum conditions. This nanocatalyst was recovered and reused several times without significant loss of activity. Graphical abstract
摘要在本研究中,一种新型磁性MCM-41型介孔二氧化硅负载Fe/Cu(Fe3O4@Fe–Cu/MCM-41)的制备、表征并用作通过Ullmann交叉偶联反应合成对称二芳基的多相催化剂。使用傅里叶变换红外光谱、能量色散X射线光谱、X射线衍射和氮吸附-解吸等温线对该纳米复合材料进行了表征。这个Fe3O4@Fe–在最佳条件下,Cu/MCM-41作为一种有效的催化剂应用于双芳基化合物的合成。该纳米催化剂被回收并重复使用数次,而没有显著的活性损失。图形摘要
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引用次数: 0
On k-regular edge connectivity of chemical graphs 化学图的k正则边连通性
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0014
S. Ediz, İdris Çiftçi
Abstract Quantitative structure property research works, which are the essential part in chemical information and modelling, give basic underlying topological properties for chemical substances. This information enables conducting more feasible studies between theory and practice. Connectivity concept in chemical graph theory gives information about underlying topology of chemical structures, fault tolerance of molecules, and vulnerability of chemical networks. In this study we first defined two novel types of conditional connectivity measures based on regularity notion: k-regular edge connectivity and almost k-regular edge connectivity in chemical graph theory literature. We computed these new graph invariants for cycles, complete graphs, and Cartesian product of cycles. Our results will be applied to calculate k-regular edge connectivity of some nanotubes which are stated as Cartesian product of cycles. These calculations give information about fault tolerance capacity and vulnerability of these chemical structures.
定量结构性质研究工作给出了化学物质的基本底层拓扑性质,是化学信息和化学建模的重要组成部分。这些信息可以在理论和实践之间进行更可行的研究。化学图论中的连通性概念给出了化学结构的底层拓扑结构、分子的容错性和化学网络的脆弱性等信息。本文首先定义了化学图论文献中基于正则性概念的两种新的条件连通性测度:k-规则边连通性和几乎k-规则边连通性。我们计算了这些新的图不变量对于循环,完全图,和循环的笛卡尔积。我们的结果将应用于计算一些用循环的笛卡尔积表示的纳米管的k规则边连通性。这些计算提供了有关这些化学结构的容错能力和脆弱性的信息。
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引用次数: 1
Embedded three spinel ferrite nanoparticles in PES-based nano filtration membranes with enhanced separation properties 在聚醚基纳米过滤膜中嵌入三尖晶石铁氧体纳米颗粒,提高了膜的分离性能
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-12-28 DOI: 10.1515/mgmc-2022-0001
D. Ghanbari, S. Bandehali, A. Moghadassi
Abstract In this study, three types of ferrites nanoparticles including CoFe2O4, NiFe2O4, and ZnFe2O4 were synthesized by microwave-assisted hydrothermal method. The X-ray diffraction analysis (XRD), Fourier transform infrared spectroscopy (FTIR), and field emission scanning electron microscopy (FESEM) were employed to analyze synthesized nanoparticles and fabricated membranes. The morphology of membrane surface was investigated by surface images. The ability of ferrite nanoparticles was evaluated to the separation of sodium salt and heavy metals such as Cr2+, Pb2+, and Cu2+ from aqueous solutions. The modified membrane showed the enhancement of membrane surface hydrophilicity, porosity, and mean pore size. The results revealed a significant increase in pure water flux: 152.27, 178, and 172.68 L·m−2·h−1 for PES/0.001 wt% of CoFe2O4, PES/0.001 wt% NiFe2O4, and PES/0.001 wt% ZnFe2O4 NPs, respectively. Moreover, Na2SO4 rejection was reached 78% at 0.1 wt% of CoFe2O4 NPs. The highest Cr (II) rejection obtained 72% for PES/0.001 wt% of NiFe2O4 NPs while it was 46% for the neat PES membrane. The Pb(II) rejection reached above 75% at 0.1 wt% of CoFe2O4 NPs. The Cu(II) rejection was obtained 75% at 0.1 wt% of CoFe2O4 NPs. The ferrite NPs revealed the high potential of heavy metal removal in the filtration membranes.
摘要本研究采用微波辅助水热法合成了三种类型的铁氧体纳米颗粒,包括CoFe2O4、NiFe2O4和ZnFe2O4。采用X射线衍射分析(XRD)、傅立叶变换红外光谱(FTIR)和场发射扫描电子显微镜(FESEM)对合成的纳米颗粒和制备的膜进行了分析。通过表面图像研究了膜的表面形貌。评价了铁氧体纳米粒子从水溶液中分离钠盐和重金属如Cr2+、Pb2+和Cu2+的能力。改性膜表现出膜表面亲水性、孔隙率和平均孔径的提高。结果表明,PES/0.001wt%的CoFe2O4、PES/0.001wt%NiFe2O4和PES/0.0010wt%ZnFe2O4 NPs的纯水流量分别显著增加:152.27、178和172.68L·m−2·h−1。此外,在0.1wt%的CoFe2O4 NP下,Na2SO4的截留率达到78%。PES/0.001wt%的NiFe2O4 NPs的Cr(II)截留率最高,而纯PES膜的Cr(Ⅱ)截留率为46%。在0.1重量%的CoFe2O4纳米粒子中,Pb(II)的截留率达到75%以上。在0.1wt%的CoFe2O4 NP下获得75%的Cu(II)排斥。铁氧体纳米颗粒显示出过滤膜中重金属去除的高潜力。
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引用次数: 4
Some degree-based topological indices of caboxy-terminated dendritic macromolecule 端羧基树突状大分子的一些基于度的拓扑指标
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0016
Yongsheng Rao, Ammarah Kanwal, Riffat Abbas, Saima Noureen, A. Fahad, M. I. Qureshi
Abstract In the modern era of the chemical science, the chemical graph theory has contributed significantly to exploring the properties of the chemical compounds. Currently, the computation of the topological indices is one of the most active directions of the research in the area of the chemical graph theory. The main feature of the study of the topological indices is its its ability of predicting the various physio-chemical properties. In this article, we compute several degree-based topological indices for the caboxy-terminated dendritic macromolecule. We compute Harmonic index, atom-bond connectivity index, geometric arithmetic index, sum connectivity index, inverse sum index, symmetric division degree, and Zagreb indices for caboxy-terminated dendritic macromolecule. The obtained results have potential to predict biochemical properties such as viscosity, entropy, and boiling point.
在现代化学科学中,化学图论对探索化合物的性质作出了重大贡献。目前,拓扑指数的计算是化学图论领域最活跃的研究方向之一。拓扑指数研究的主要特点是它具有预测各种理化性质的能力。在这篇文章中,我们计算了几个基于度的拓扑指数为端羧基树突状大分子。我们计算了端羧基树突状大分子的谐波指数、原子键连通性指数、几何算术指数、和连通性指数、逆和指数、对称分度和萨格勒布指数。所得结果有可能预测生化性质,如粘度、熵和沸点。
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引用次数: 5
Molecular topological invariants of certain chemical networks 某些化学网络的分子拓扑不变量
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0010
Syed Ahtsham Ul Haq Bokhary, M. Imran, S. Akhter, S. Manzoor
Abstract Topological descriptors are the graph invariants that are used to explore the molecular topology of the molecular/chemical graphs. In QSAR/QSPR research, physico-chemical characteristics and topological invariants including Randić, atom-bond connectivity, and geometric arithmetic invariants are utilized to corelate and estimate the structure relationship and bioactivity of certain chemical compounds. Graph theory and discrete mathematics have discovered an impressive utilization in the area of research. In this article, we investigate the valency-depended invariants for certain chemical networks like generalized Aztec diamonds and tetrahedral diamond lattice. Moreover, the exact values of invariants for these categories of chemical networks are derived.
拓扑描述符是用于探索分子/化学图的分子拓扑结构的图不变量。在QSAR/QSPR研究中,利用物理化学特征和拓扑不变量(包括randici、原子键连通性和几何算术不变量)来关联和估计某些化合物的结构关系和生物活性。图论和离散数学在研究领域已经发现了令人印象深刻的应用。在本文中,我们研究了某些化学网络如广义阿兹特克钻石和四面体钻石晶格的价不变量。此外,还推导出了这类化学网络的不变量的精确值。
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引用次数: 7
A novel approach for the production of zinc borate (4ZnO·B2O3·H2O) using a single-step hydrothermal method 研究了单步水热法制备硼酸锌(4ZnO·B2O3·H2O)的新方法
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0001
A. Yalçın, M. Gönen
Abstract Zinc borate having the formula of 4ZnO·B2O3·H2O has been used as a fire retardant for polymers requiring high processing temperatures since it has a high dehydration temperature (around 415°C). The effects of reaction time, reaction temperature were investigated on the heterogeneous reaction between solid zinc oxide and boric acid solution. A stoichiometric amount of zinc oxide and 5.0% excess boric acid were used in experiments and the other parameters, mixing speed (1700 rpm), the solid-liquid ratio of 20%, and the amount of seed crystal (3.9% wt) were kept constant for all experiments. A 91.1% conversion was obtained at 120°C for 5 h of reaction time. Precipitated product was filtered and washed by hot water to remove the excess boric acid. Finally it was dried until reaching to a constant mass in an air circulating oven at 105°C. Powder products were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), and scanning electron microscopy (SEM). FTIR spectrum and XRD pattern of powders are consistent with data of the zinc borate given in the literature. According to SEM analysis, whiskers are less than 1 μm in diameter and their lengths are in the range of 1–10 μm.
摘要硼酸锌的分子式为4ZnO·B2O3·H2O,由于其脱水温度高(约415°C),已被用作需要高加工温度的聚合物的阻燃剂。研究了反应时间、反应温度对固体氧化锌与硼酸溶液非均相反应的影响。在实验中使用化学计量量的氧化锌和5.0%过量的硼酸,并且对于所有实验,其他参数、混合速度(1700rpm)、20%的固液比和籽晶的量(3.9%wt)保持恒定。在120°C下反应5小时,转化率为91.1%。过滤沉淀的产物并用热水洗涤以除去过量的硼酸。最后,在105°C的空气循环烘箱中干燥,直到达到恒定质量。通过傅立叶变换红外光谱(FTIR)、X射线衍射(XRD)、热重分析(TGA)和扫描电子显微镜(SEM)对粉末产品进行了表征。粉末的FTIR光谱和XRD图谱与文献中硼酸锌的数据一致。根据SEM分析,晶须直径小于1μm,长度在1–10μm范围内。
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引用次数: 2
Tetradentate organophosphines in Pt(η4–A4L) (A = P4, P3Si, P2X2 (X2 = N2, S2, C2), PX3 (X3 = N3, N2O)): Structural aspects Pt(η - a4l)中的四齿有机膦(A = P4, P3Si, P2X2 (X2 = N2, S2, C2), PX3 (X3 = N3, N2O)):结构方面
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0031
M. Melnik, P. Mikuš
Abstract We report herein structural characterization of monomeric platinum complexes of the composition: Pt(η4–P4L), Pt(η4–P3SiL), Pt(η4–P2N2L), Pt(η4–P2S2L), Pt(η4–P2C2L), Pt(η4–PN3L), and Pt(η4–PN2OL). The tetradentate ligands with 10-, 11-, 12-, 14-, and 16-membered macrocycles create a variety of chelate bond angles. A distorted square-planar geometry about Pt(II) atoms with cis–configuration by far prevail. There is an example Pt(η4–P3SiL) in which the respective donor atoms build up a trigonal-pyramidal geometry about Pt(II) atom.
摘要本文报道了Pt(η4-P4L)、Pt(η4-P3SiL)、Pt(η4-P2N2L)、Pt(η4-P2S2L)、Pt(η4-P2C2L)、Pt(η4-PN3L)和Pt(η4-PN2OL)等单体铂配合物的结构表征。具有10-、11-、12-、14-和16元大环的四齿配体可产生各种螯合键角。迄今为止,Pt(II)原子具有顺式构型的扭曲的方平面几何占上风。有一个例子,Pt(η - 4 - p3sil)中各自的给体原子围绕Pt(II)原子建立了一个三角锥体几何结构。
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引用次数: 1
On topological properties of hierarchical hypercube network based on Ve and Ev degree 基于Ve和Ev度的分层超立方体网络拓扑性质研究
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0022
N. Zahra, M. Ibrahim
Abstract Grid implementation is a principal unit in electrical and electronic engineering but it depends on the domain of these projects. For example, depending on the grid and the signal processing in that fields of electronic and electrical engineering, such as more abstract mathematics in signal conversion and e-transmission theory griding, etc. Provides transmission through grid nodes. Graph theory is very useful in research fields. As topological indices, there are more actual numbers associated with chemical composition complaints connected to the chemical grid with physical and chemical properties and reactions. In this paper, we expand the work to interconnected grid and examine the first Zagreb, the second Zagreb, Randic, sum-connectivity, harmonic, geometric, and atom bond connectivity exponents of hierarchical hypercube network based on vertex-edge and edge-vertex degree.
摘要网格实现是电气和电子工程中的一个主要单元,但它取决于这些项目的领域。例如,根据电网和电子电气工程领域的信号处理,如信号转换和电子传输理论中更抽象的数学网格等。通过电网节点提供传输。图论在研究领域非常有用。作为拓扑指数,有更多与化学成分投诉相关的实际数字连接到具有物理和化学性质和反应的化学网格。在本文中,我们将工作扩展到互连网格,并基于顶点边和边顶点度检验了层次超立方体网络的第一Zagreb、第二Zagreb和Randic、和连通性、调和连通性、几何连通性和原子键连通性指数。
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引用次数: 2
Hosoya properties of the commuting graph associated with the group of symmetries 与对称群相关的交换图的Hosoya性质
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0017
Ghulam Abbas, A. Rani, M. Salman, Tahira Noreen, Usman Ali
Abstract A vast amount of information about distance based graph invariants is contained in the Hosoya polynomial. Such an information is helpful to determine well-known distance based molecular descriptors. The Hosoya index or Z-index of a graph G is the total number of its matching. The Hosoya index is a prominent example of topological indices, which are of great interest in combinatorial chemistry, and later on it applies to address several chemical properties in molecular structures. In this article, we investigate Hosoya properties (Hosoya polynomial, reciprocal Hosoya polynomial and Hosoya index) of the commuting graph associated with an algebraic structure developed by the symmetries of regular molecular gones (constructed by atoms with regular atomic-bonding).
Hosoya多项式中包含了大量基于距离的图不变量信息。这样的信息有助于确定众所周知的基于距离的分子描述符。图G的细谷指数或z指数是其匹配的总数。细谷指数是拓扑指数的一个突出例子,在组合化学中有很大的兴趣,后来它应用于解决分子结构中的几种化学性质。在这篇文章中,我们研究了交换图的Hosoya性质(Hosoya多项式,倒数Hosoya多项式和Hosoya指数),这些交换图是由正则分子链(由具有规则原子键的原子构成)的对称性发展而来的代数结构。
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引用次数: 3
期刊
Main Group Metal Chemistry
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