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Two modified Zagreb indices for random structures 随机结构的两个改进Zagreb指数
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0013
Siman Li, Li Shi, Wei Gao
Abstract Random structure plays an important role in the composition of compounds, and topological index is an important index to measure indirectly the properties of compounds. The Zagreb indices and its revised versions (or redefined versions) are frequently used chemical topological indices, which provide the theoretical basis for the determination of various physical-chemical properties of compounds. This article uses the tricks of probability theory to determine the reduced second Zagreb index and hyper-Zagreb index of two kinds of vital random graphs: G(n, p) and G(n, m).
摘要随机结构在化合物的组成中起着重要的作用,而拓扑指数是间接衡量化合物性质的重要指标。萨格勒布指数及其修订版(或重新定义版)是常用的化学拓扑指数,为测定化合物的各种物理化学性质提供了理论依据。本文利用概率论的技巧,确定了两类重要随机图G(n, p)和G(n, m)的约二阶萨格勒布指数和超萨格勒布指数。
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引用次数: 7
Variable combinations of organophosphines in PtP3X derivatives: Structural aspects PtP3X衍生物中有机膦的可变组合:结构方面
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0003
M. Melnik, P. Mikuš
Abstract This review covers over fifty Pt (II) complexes of the compositions PtP3X (X = H, OL, NL, BL, Cl, SL, Br, or I). These complexes crystallized in three crystal classes: monoclinic (23 examples) triclinic (17 examples) and orthorhombic (11 examples). The PtP3Cl is most common with 23 examples. There are variable combinations of organophosphines monodentate – P; bidentate- P,P; P,N; P,B; and tridentate – P,P,P; P,O,P; P,N,P; and P,S,P. The structural parameters (Pt–L, L–Pt–L) are analyzed and discussed with an attention to the distortion of a square-planar geometry about the Pt (II) atoms as well as of trans-influence. The sums of Pt–L (x4) bond distances growing with covalent radius of the X-atoms.
摘要本文综述了50余种PtP3X (X = H, OL, NL, BL, Cl, SL, Br,或I) Pt (II)配合物,这些配合物分为单斜晶(23例)、三斜晶(17例)和正交晶(11例)。PtP3Cl是最常见的,有23个例子。单齿有机膦- P有不同的组合;双齿- P, P;P, N;P, B;和三叉戟- P,P,P;P O P;P, N, P;和P, S, P。对结构参数(Pt - l, L-Pt-L)进行了分析和讨论,重点讨论了Pt (II)原子的方形平面几何畸变以及反式影响。Pt-L (x4)键距和随x原子共价半径的增长。
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引用次数: 0
X-ray crystal structures of carbonate and hydroxide bridged MnII/MgII heterobimetallic complexes formed by reduction of CO2 or H2O by a Mn0–MgII bonded compound 碳酸盐和氢氧化物桥接MnII/MgII杂双金属配合物由Mn0-MgII键合化合物还原CO2或H2O形成的x射线晶体结构
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0027
Jamie Hicks, M. Juckel, Cameron Jones
Abstract The previously reported Mn0–MgII bonded heterobimetallic compound [L†Mn–Mg(MesNacnac)] (L† = −N(Ar†)(SiPri3), Ar† = C6H2{C(H)Ph2}2Pri-2,6,4; MesNacnac = [(MesNCMe)2CH]−; Mes = mesityl) forms an adduct complex, [L†Mn–Mg(THF)(MesNacnac)], when dissolved in THF. Adventitious water is shown to be reduced by [L†Mn–Mg(MesNacnac)] to give the hydroxide bridged heterobimetallic, [L†Mn(μ-OH)2Mg(MesNacnac)]. The Mn0–MgII bonded heterobimtallic reductively disproportionates CO2, affording the carbonate bridged species, [{L†Mn(μ-CO3)Mg(THF) (MesNacnac)}2], in the presence of THF. The three new compounds have been crystallographically characterized.
先前报道的Mn0-MgII键合杂双金属化合物[L†Mn-Mg (MesNacnac)] (L†=−N(Ar†)(SiPri3), Ar†= C6H2{C(H)Ph2} 2pri -2,6,4;MesNacnac = [(MesNCMe)2CH]−;Mes = MesNacnac)在THF中溶解时形成加合物[L†Mn-Mg (THF)(MesNacnac)]。外来水被[L†Mn - mg (MesNacnac)]还原成氢氧化物桥接的杂双金属[L†Mn(μ-OH)2Mg(MesNacnac)]。在THF的存在下,Mn0-MgII键合的异金属氧化物使CO2发生还原性歧化,生成碳酸盐桥接物[{L†Mn(μ-CO3)Mg(THF) (MesNacnac)}2]。这三种新化合物已经进行了晶体学表征。
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引用次数: 1
Syntheses and molecular structures of some di(amidino)monosilanes 一些二氨基单硅烷的合成及其分子结构
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0024
Markus Bös, Marcus Herbig, U. Böhme, E. Kroke
Abstract The syntheses of three different amidinosilanes of the type Me2Si[N=C(Ph)R]2 with R = pyrrolidino, morpholino, and diethylamino and one derivative with the composition R2Si[N=C(Ph)R]2 with R = morpholino are reported. These compounds were prepared in one-pot syntheses including three consecutive steps. All products are analysed by single crystal X-ray diffraction, NMR, and Raman spectroscopy. The Si–N=C–N units of these compounds show characteristic structural features and cause a significant high field shift of the 29Si NMR signals.
摘要本文报道了以R =吡咯烷酮、morpholino和二乙胺为原料合成三种不同的Me2Si[N=C(Ph)R]2型氨基硅烷及其衍生物以R = morpholino为原料合成R2Si[N=C(Ph)R]2。这些化合物是在一锅合成包括三个连续的步骤。所有产品均通过单晶x射线衍射,核磁共振和拉曼光谱分析。这些化合物的Si-N = C-N单元表现出特有的结构特征,并引起29Si核磁共振信号的高场位移。
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引用次数: 1
On topological descriptors of ceria oxide and their applications 氧化铈的拓扑描述符及其应用
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0015
M. K. Siddiqui, Y. Chu, Muhammad Nasir, M. Nadeem, M. Hanif
Abstract A topological descriptor is a mathematical illustration of a molecular construction that relates particular physicochemical properties of primary molecular structure as well its mathematical depiction. Topological co-indices are usually applied for quantitative structure actions relationships (QSAR) and quantitative structures property relationships (QSPR). Topological co-indices are topological descriptors which are considered the noncontiguous vertex set. We study the accompanying some renowned topological co-indices: first and second Zagreb co-indices, first and second multiplicative Zagreb co-indices and the F-coindex, and some other degree-based indices of the co-indices of ceria oxide.
拓扑描述符是分子结构的数学描述,它与初级分子结构的特定物理化学性质及其数学描述有关。拓扑协指标通常用于定量结构作用关系(QSAR)和定量结构性质关系(QSPR)。拓扑协指标是一种被认为是不连续顶点集的拓扑描述符。我们研究了伴随的一些著名的拓扑指数:第一和第二萨格勒布指数,第一和第二乘萨格勒布指数和f -指数,以及氧化二氧化铈指数的一些其他基于度的指数。
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引用次数: 13
Occupational exposure in lead and zinc mines induces oxidative stress in miners lymphocytes: Role of mitochondrial/lysosomal damage 铅和锌矿山的职业暴露诱导矿工淋巴细胞的氧化应激:线粒体/溶酶体损伤的作用
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2020-01-01 DOI: 10.1515/mgmc-2020-0019
Enayatollah Seydi, Mahshid Soltani, M. Ramazani, M. Zarei, J. Pourahmad
Abstract The purpose of this research was to determine mitochondrial and lysosomal damage and oxidative stress status in blood lymphocytes of lead-zinc miners. This research was performed in 10 mine workers who have been in contact with lead and zinc in comparison to a control group containing 10 healthy volunteers. Lymphocytes were isolated from peripheral blood using the Ficoll standard method and then mitochondrial and lysosomal damage and oxidative stress were evaluated. The level of reactive oxygen species (ROS), collapse in the mitochondrial membrane potential (MMP) collapse, and glutathione disulfide (GSSG) content, and lysosomal damage in miners were higher than the control group. Also, viability and glutathione (GSH) content were decreased. The lymphocytes of workers of a lead-zinc mine are more susceptible to oxidative stress, mitochondrial and lysosomal damage. The proper use of safety equipment can reduce the risk of toxic agents and their subsequent hazards for mine workers.
摘要本研究旨在测定铅锌矿矿工血淋巴细胞线粒体和溶酶体的损伤及氧化应激状态。这项研究是在10名接触过铅和锌的矿工中进行的,与包含10名健康志愿者的对照组相比。使用Ficoll标准方法从外周血中分离淋巴细胞,然后评估线粒体和溶酶体损伤以及氧化应激。矿工的活性氧(ROS)水平、线粒体膜电位崩溃(MMP)、谷胱甘肽二硫化物(GSSG)含量以及溶酶体损伤均高于对照组。此外,活力和谷胱甘肽(GSH)含量降低。铅锌矿工人的淋巴细胞更容易受到氧化应激、线粒体和溶酶体损伤。正确使用安全设备可以降低有毒物质的风险及其对矿山工人的后续危害。
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引用次数: 3
Assessment of content and chemical forms of arsenic, copper, lead, and chromium in sewage sludge compost as affected by various bulking agents 不同膨松剂对污泥堆肥中砷、铜、铅和铬含量和化学形态影响的评估
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2020-01-01 DOI: 10.1515/mgmc-2020-0006
Mahboub Saffari, V. Saffari, Hojatollah Khabazzadeh, H. Naghavi
Abstract In current study, the effect of various organic substances as bulking agents (BAs) including wheat straw, pistachio hull wastes, and tree leaves at different levels (10, 25, 45% v/v) were investigated on total concentration and chemical forms of Cu, Pb, Cr, and As in sewage sludge (SS) compost prepared by windrow method. According to the results, the composting process (with/without BAs), due to losses of SS mass and volume, increased the total concentration of heavy metals (HMs) compared to the un-composted SS sample (RSS). Evaluation of HMs chemical forms in prepared compost sample without BAs application (CSS) showed that the composting process reduced the mobility factor of As (from 28% to 20%), Pb (from 11.6% to 9.3%), and Cr (from 14.5% to 9.2%) compared to the RSS. Application of three BAs considerably decreased the mobility factor of As (17.5-18.8%), Pb (4.8-7.9%), and Cr (1.4-6.8%) compared to CSS and RSS. Changes of Cu mobility in prepared compost samples showed an unclear trend, however in some treatments, due to transferred organic fraction into exchangeable and carbonate fractions, increasing of this factor was obvious. Generally, the composting appeared to reduce As, Pb, and Cr availability by stabilizing the three metals and making them more stable and less mobile. In addition, the BAs application effect on HMs behavior of SS compost samples were so different and no specific kind of BAs can be recommended as a superior BAs in SS composting process.
摘要在本研究中,研究了不同水平(10%v/v、25%v/v、45%v/v)的麦秆、开心果壳废弃物和树叶等有机物作为填充剂(BA)对风排法污泥堆肥中Cu、Pb、Cr和as的总浓度和化学形态的影响。根据结果,与未堆肥的SS样品(RSS)相比,由于SS质量和体积的损失,堆肥过程(有/没有BA)增加了重金属(HM)的总浓度。对未施用BAs的堆肥样品中HMs化学形态的评估表明,与RSS相比,堆肥过程降低了As(从28%到20%)、Pb(从11.6%到9.3%)和Cr(从14.5%到9.2%)的迁移率。与CSS和RSS相比,三种BA的应用显著降低了As(17.5-18.8%)、Pb(4.8-7.9%)和Cr(1.4-6.8%)的迁移率。制备的堆肥样品中Cu迁移率的变化趋势不明确,但在某些处理中,由于有机组分转移到可交换组分和碳酸盐组分,该因素的增加是明显的。一般来说,堆肥似乎通过稳定这三种金属并使其更稳定、流动性更小来降低As、Pb和Cr的可用性。此外,BA对SS堆肥样品HMs行为的应用效果差异很大,在SS堆肥过程中,没有特定种类的BA可以被推荐为优越的BA。
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引用次数: 8
Modified Zagreb connection indices of the T-sum graphs 修改了t和图的Zagreb连接指数
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2020-01-01 DOI: 10.1515/mgmc-2020-0005
Usman Ali, M. Javaid, Agha Kashif
Abstract The quantitative structures activity relationships (QSAR) and quantitative structures property relationships (QSPR) between the chemical compounds are studied with the help of topological indices (TI’s) which are the fixed real numbers directly linked with the molecular graphs. Gutman and Trinajstic (1972) defined the first degree based TI to measure the total π-electrone energy of a molecular graph. Recently, Ali and Trinajstic (2018) restudied the connection based TI’s such as first Zagreb connection index, second Zagreb connection index and modified first Zagreb connection index to find entropy and accentric factor of the octane isomers. In this paper, we study the modified second Zagreb connection index and modified third Zagreb connection index on the T-sum (molecular) graphs obtained by the operations of subdivision and product on two graphs. At the end, as the applications of the obtained results for the modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes are also included. Mainly, a comparision among the Zagreb indices, Zagreb connection indices and modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes is performed with the help of numerical tables, 3D plots and line graphs using the statistical tools.
摘要利用拓扑指数(TI’s)研究了化合物之间的定量构效关系(QSAR)和定量构性关系(QSPR),拓扑指数是与分子图直接相连的固定实数。Gutman和Trinajstic(1972)定义了基于一阶的TI来测量分子图的总π-电子能。最近,Ali和Trinajstic(2018)重新研究了基于连接的TI,如第一个Zagreb连接指数、第二个Zagre布连接指数和修改的第一个Zagrib连接指数,以找到辛烷异构体的熵和重音因子。本文研究了通过对两个图进行细分和乘积运算得到的T-sum(分子)图上的修正的第二Zagreb连通指数和修正的第三Zagreb连接指数。最后,作为所得结果的应用,还包括对特定类别烷烃的T-sum图的修正Zagreb连接指数的应用。主要是利用统计工具,借助数值表、三维图和折线图,对特定种类烷烃的T-sum图的Zagreb指数、Zagreb连接指数和修正的Zagreb-连接指数进行了比较。
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引用次数: 25
Green synthesis and characterization of hexaferrite strontium-perovskite strontium photocatalyst nanocomposites 六铁氧体锶-钙钛矿锶光催化剂纳米复合材料的绿色合成与表征
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2020-01-01 DOI: 10.1515/mgmc-2020-0004
Zahra Hajian Karahroudi, K. Hedayati, M. Goodarzi
Abstract This study presents a preparation of SrFe12O19– SrTiO3 nanocomposite synthesis via the green auto-combustion method. At first, SrFe12O19 nanoparticles were synthesized as a core and then, SrTiO3 nanoparticles were prepared as a shell for it to manufacture SrFe12O19–SrTiO3 nanocomposite. A novel sol-gel auto-combustion green synthesis method has been used with lemon juice as a capping agent. The prepared SrFe12O19–SrTiO3 nanocomposites were characterized by using several techniques to characterize their structural, morphological and magnetic properties. The crystal structures of the nanocomposite were investigated via X-ray diffraction (XRD). The morphology of SrFe12O19– SrTiO3 nanocomposite was studied by using a scanning electron microscope (SEM). The elemental composition of the materials was analyzed by an energy-dispersive X-ray (EDX). Magnetic properties and hysteresis loop of nanopowder were characterized via vibrating sample magnetometer (VSM) in the room temperature. Fourier transform infrared spectroscopy (FTIR) spectra of the samples showed the molecular bands of nanoparticles. Also, the photocatalytic behavior of nanocomposites has been checked by the degradation of azo dyes under irradiation of ultraviolet light.
摘要本研究采用绿色自燃法制备了SrFe12O19–SrTiO3纳米复合材料。首先,合成了SrFe12O19纳米颗粒作为核,然后制备了SrTiO3纳米颗粒作为壳,用于制备SrFe12O19–SrTiO3复合材料。以柠檬汁为封端剂,采用溶胶-凝胶自燃绿色合成新方法。采用多种技术对制备的SrFe12O19–SrTiO3纳米复合材料的结构、形态和磁性进行了表征。通过X射线衍射(XRD)研究了纳米复合材料的晶体结构。利用扫描电子显微镜(SEM)研究了SrFe12O19–SrTiO3纳米复合材料的形貌。通过能量色散X射线(EDX)分析了材料的元素组成。利用振动样品磁强计(VSM)在室温下对纳米粉末的磁性能和磁滞回线进行了表征。样品的傅立叶变换红外光谱显示了纳米颗粒的分子谱带。此外,还通过在紫外光照射下降解偶氮染料来检验纳米复合材料的光催化行为。
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引用次数: 26
fac-Bis(phenoxatellurine) tricarbonyl manganese(I) bromide fac-双(苯并碲)三羰基溴化锰(I)
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2020-01-01 DOI: 10.1515/mgmc-2020-0022
Farzin Mostaghimi, E. Lork, J. Beckmann
Abstract The reaction of (CO)5MnBr with phenoxatellurine (PT) provided the octahedral complex fac-(CO)3(PT)2MnBr in which the two PT ligands are situated in cis-position.
摘要(CO)5MnBr与苯草磺酸(PT)反应生成了两种PT配体位于顺式位置的八面体配合物-(CO)3(PT)2MnBr。
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引用次数: 0
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Main Group Metal Chemistry
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