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On vertex PI index of certain triangular tessellation networks 某些三角镶嵌网络的顶点PI指数
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0020
Syed Ahtsham ul Haq Bokhary, Adnan
Abstract The Wiener index, due to its many applications is considered to be one of very important distance-based index. But the Padmaker-Ivan (PI) index is kind of the only distance related index linked to parallelism of edges. The PI index like other distance related indices has great disseminating power. The index was firstly investigated by Khadikar et al. (2001), they have probed the chemical applications of the PI index. They proved that the proposed PI index correlates highly with the physicochemical properties and biological activities of a large number of diverse and complex chemical compounds and the Wiener and Szeged indices. Recently, the vertex Padmarkar-Ivan (PIv) index of a chemical graph G was introduced as the sum over all edges uv of a molecular graph G of the vertices of the graph that are not equidistant to the vertices u and v. In this paper, the vertex PIv index of certain triangular tessellation are computed by using graph-theoretic analysis, combinatorial computing, and edge-dividing technology.
摘要维纳指数由于其广泛的应用,被认为是一种非常重要的基于距离的指数。但Padmaker-Ivan(PI)指数是唯一一个和边的平行度相关的距离指数。PI指数和其他距离相关指数一样具有很大的传播力。Khadikar等人首次对该指数进行了研究。(2001),他们探索了PI指数的化学应用。他们证明,所提出的PI指数与大量多样复杂化合物的物理化学性质和生物活性以及维纳和塞格德指数高度相关。最近,化学图G的顶点Padmarkar-Ivan(PIv)指数被引入为分子图G的所有边uv上与顶点u和v不等距的顶点的和。本文利用图论分析、组合计算和边划分技术计算了某些三角形镶嵌的顶点PIv指数。
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引用次数: 5
Synthesis and crystal structure of one new Pb(II) complex constructed by 1,10-phenanthroline and two carboxylate ligands 由1,10-菲罗啉和两个羧酸盐配体构建的新型铅(II)配合物的合成和晶体结构
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0019
Lu-Lin Zhang, Shida Tang, Deliang Li, Yuanzheng Cheng, Liping Zhang
Abstract The complex [Pb(phen)(4-NB)(CH3COO)] of lead(II) was prepared and characterized by means of elemental analysis, FT-IR, and single crystal X-ray analysis, where phen = 1,10-phenanthroline, 4-NB = 4-nitrobenzoate. The single crystal X-ray analysis indicates that the complex is a monomeric species, including two carboxylate ligands, and adopts a hemidirected structure. It is further extended by intermolecular C−H⋯O hydrogen bonds, π–π interactions and secondary Pb⋯O interactions to form two-dimensional supramolecular architecture.
摘要制备了铅(II)配合物[Pb(phen)(4-NB)(CH3COO)],通过元素分析、FT-IR和单晶x射线分析对其进行了表征,其中phen = 1,10-菲罗啉,4-NB = 4-硝基苯甲酸酯。单晶x射线分析表明,该配合物为单体,包含两个羧酸配体,呈半定向结构。它通过分子间C−H⋯O氢键、π -π相互作用和次级Pb⋯O相互作用进一步延伸,形成二维超分子结构。
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引用次数: 3
Determination of essential and non-essential element contents of drinking water and baby water for infant’s nutrition 婴幼儿营养饮用水和婴儿水中必需元素和非必需元素含量的测定
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0021
F. Demir, Meral Yildirim Ozen, E. Derun
Abstract In this study, essential (Ca, Cr, Cu, Fe, K, Mg, Na, P, Zn), and non-essential (Al, Ni, Pb) element contents of the drinking and baby water samples which are sold in the local market and tap water samples in Istanbul were examined. It was determined that elements of Cr, Cu, Fe, P, Zn, Al, and Ni were below detection limits in all water samples. Among the non-essential elements analyzed in water samples, Pb was the only detected element. At the same time, the percentages that meet the daily element requirements of infants were also calculated. As a result of the evaluations made, there is no significant difference in infant nutrition between baby waters and other drinking waters in terms of the element content.
摘要在本研究中,对当地市场上出售的饮用水和婴儿水样品以及伊斯坦布尔的自来水样品中的必需(Ca、Cr、Cu、Fe、K、Mg、Na、P、Zn)和非必需(Al、Ni、Pb)元素含量进行了检测。经测定,所有水样中的Cr、Cu、Fe、P、Zn、Al和Ni元素均低于检测限。在水样中分析的非必需元素中,Pb是唯一被检测到的元素。同时,还计算了满足婴儿日常元素需求的百分比。根据评估结果,婴儿饮用水和其他饮用水的元素含量在婴儿营养方面没有显著差异。
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引用次数: 0
Forgotten coindex of some non-toxic dendrimers structure used in targeted drug delivery 被遗忘的一些无毒树状大分子结构用于靶向药物递送
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0004
Y. Ali, Zainab Bibi, Quanita Kiran
Abstract In recent past, porphyrin-based dendrimers have gained great attraction due to their usefulness in nano devices and photo-dynamic therapy. New technologies based upon nano-materials or dendrimers have potential to overcome the problems due to conventional drug delivery, like toxicity, poor solubility and poor release pattern of drugs. The chemical and physical properties of these highly branched nanometer sized dendrimers depend on their structure. In chemical network theory, various topological indices are used to predict chemical properties of molecules(dendrimers). Among many useful topological descriptors forgotten coindex is relatively less explored but is found very useful in material engineering, pharmaceutical and chemical industries. In this article, we consider some special dendrimers, like poly(propyl) ether imine, porphyrin, and zinc-porphyrin, and nanostars like D1[k] and D2[k] and compute forgotten coindex for these important structures.
摘要近年来,卟啉基树状大分子因其在纳米器件和光动力治疗中的应用而受到极大的关注。基于纳米材料或树枝状聚合物的新技术有可能克服传统药物递送带来的问题,如药物的毒性、溶解性差和释放模式差。这些高度支化的纳米树枝状聚合物的化学和物理性质取决于它们的结构。在化学网络理论中,各种拓扑指数被用来预测分子(树枝状聚合物)的化学性质。在许多有用的拓扑描述符中,被遗忘的condex相对较少被探索,但在材料工程、制药和化学工业中非常有用。在本文中,我们考虑了一些特殊的树枝状聚合物,如聚(丙基)醚亚胺、卟啉和锌卟啉,以及纳米星,如D1[k]和D2[k],并计算了这些重要结构的遗忘指数。
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引用次数: 4
Organotin(IV) selenate derivatives – Crystal structure of [{(Ph3Sn)2SeO4} ⋅ CH3OH]n 硒酸有机锡衍生物- [{(Ph3Sn)2SeO4}⋅CH3OH]n的晶体结构
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0023
Waly Diallo, H. Cattey, L. Plasseraud
Abstract Crystallization of [(Ph3Sn)2SeO4] ⋅ 1.5H2O in methanol leads to the formation of [{(Ph3Sn)2SeO4} ⋅ CH3OH]n (1) which constitutes a new specimen of organotin(IV) selenate derivatives. In the solid state, complex 1 is arranged in polymeric zig-zag chains, composed of alternating Ph3Sn and SeO4 groups. In addition, pendant Ph3Sn ⋅ CH3OH moieties are branched along chains according to a syndiotactic organization and via Sn-O-Se connections. From a supramolecular point of view, intermolecular hydrogen bonds established between the selenate groups (uncoordinated oxygen) and the hydroxyl functions (CH3OH) of the pendant groups link the chains together.
[(Ph3Sn)2SeO4]·1.5H2O在甲醇中结晶生成[{(Ph3Sn)2SeO4}·CH3OH]n(1),构成了一种新的硒酸盐有机锡(IV)衍生物。在固体状态下,配合物1以聚合物之字形链排列,由交替的Ph3Sn和SeO4基团组成。此外,Ph3Sn·CH3OH悬垂基团通过Sn-O-Se连接沿链按共规组织支链。从超分子的角度来看,硒酸基团(非配位氧)和悬垂基团的羟基功能(CH3OH)之间建立的分子间氢键将链连接在一起。
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引用次数: 0
New cyclic and spirocyclic aminosilanes 新型环状和螺环氨基硅烷
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0007
Marcus Herbig, Henrik Scholz, U. Böhme, Betty Günther, Lia Gevorgyan, D. Gerlach, J. Wagler, Sandra Schwarzer, E. Kroke
Abstract New cyclic and spirocyclic aminosilanes were synthesised using ethylenediamine, 2-aminobenzylamine, 1,8-diaminonaphthalene, o-phenylenediamine, and trans-cyclohexane-1,2-diamine as starting material. These diamines were converted into aminosilanes using silicon tetrachloride and dimethyldichlorosilane directly and via the N,N’-bis(trimethylsilylated) amino derivatives. 15 new compounds of the type (diamino)(SiMe3)2, (diamino)2Si, (diamino)SiMe2, and (diamino)SiCl2 have been prepared. The formation of two cyclotrisilazane derivatives was observed starting from (N,N’-2-aminobenzylamino)dichlorosilane by trimerisation. All synthesised compounds have been characterised with NMR-, Raman-, or IR-spectroscopy, mass-spectrometry, and boiling or melting point. Single-crystal X-ray structure analyses of several derivatives have been performed. The degree of substitution with trimethylsilyl groups in the final compounds depends on the ring size of the spirocycles. It was shown with quantum chemical calculations on the M062X/6-31G(d) level that trimethylsilyl groups have a stabilising effect on 5-membered ring systems and a destabilising effect on 6-membered rings in these compounds.
摘要以乙二胺、2-氨基苄胺、1,8-二氨基萘、邻苯二胺和反式环己烷-1,2-二胺为原料合成了新型环和螺环氨基硅烷。这些二胺通过四氯化硅和二甲基二氯硅烷直接或通过N,N ' -二(三甲基硅基化)氨基衍生物转化为氨基硅烷。合成了15种新型(二氨基)(SiMe3)2、(二氨基)2Si、(二氨基)SiMe2和(二氨基)SiCl2化合物。以(N,N′-2-氨基苄胺)二氯硅烷为起始原料,经三聚反应生成了两个环三氮杂烷衍生物。所有合成的化合物都用核磁共振、拉曼或红外光谱、质谱和沸点或熔点进行了表征。对几种衍生物进行了单晶x射线结构分析。最终化合物中与三甲基硅基取代的程度取决于螺环的环大小。在M062X/6-31G(d)水平上的量子化学计算表明,三甲基硅基对这些化合物的5元环体系具有稳定作用,对6元环具有不稳定作用。
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引用次数: 4
Synthesis and antimalarial activity of some triphenyltin(IV) aminobenzoate compounds against Plasmodium falciparum 三苯基锡(IV)氨基苯甲酸酯化合物的合成及其对恶性疟原虫的抗疟活性
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0028
S. Hadi, Mona Dwi Fenska, N. Noviany, H. Satria, W. Simanjuntak, M. Naseer
Abstract This paper presents antimalarial activity of several triphenyltin(IV) aminobenzoate compounds synthesized from the reaction of triphenyltin(IV) hydroxide with 2-, 3-, and 4-aminobenzoic acid. The activity of the compounds as anti-malaria agents was evaluated using Plasmodium falciparum, and demonstrated that the compounds have about the same IC50 with that of chloroquine (2×10−3 μg/mL) applied as the positive control. The result also showed that the Plasmodium is non-resistent to the compounds synthesized, which is the opposite to chloroquine.
摘要本文报道了由氢氧化三苯基锡(IV)与2-、3-和4-氨基苯甲酸反应合成的几种三苯基锡(IV)氨基苯甲酸酯化合物的抗疟活性。用恶性疟原虫对化合物的抗疟活性进行了评价,结果表明,化合物的IC50与阳性对照氯喹(2×10−3 μg/mL)的IC50基本相同。结果还表明,疟原虫对合成的化合物不耐药,与氯喹相反。
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引用次数: 10
Irregular topological indices of certain metal organic frameworks 某些金属有机框架的不规则拓扑指数
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0009
Y. Chu, Muhammad Abid, M. I. Qureshi, A. Fahad, A. Aslam
Abstract It is interesting to study the molecular topology that provides a base for relationship of physicochemical property of a definite molecule. The topology of a molecule and the irregularity of the structure plays a vital character in shaping properties of the structure like enthalpy and entropy. In this article, we are interested to calculate some irregular topological indices of two classes of metal organic frameworks (MOFs) namely BHT (Butylated hydroxytoluene) based metal (M = Co, Fe, Mn, Cr) organic frameworks (MBHT) and M1TPyP-M2 (TPyP = 5, 10, 15, 20-tetrakis (4-pyridyl) porphyrin and M1, M2, = Fe and Co) MOFs. Also we compare our results graphically.
摘要研究分子的拓扑结构是研究特定分子的物理化学性质的基础。分子的拓扑结构和结构的不规则性对形成分子的焓和熵等结构的性质起着至关重要的作用。本文对BHT (Butylated hydroxytoluene)基金属(M = Co, Fe, Mn, Cr)有机骨架(MBHT)和m1tpypp -M2 (TPyP = 5,10,15,20 -四(4-吡啶基)卟啉和M1, M2, = Fe和Co)两类金属有机骨架(MOFs)的一些不规则拓扑指数进行了计算。我们还用图形比较了我们的结果。
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引用次数: 15
M-polynomial-based topological indices of metal-organic networks 基于m -多项式的金属有机网络拓扑指标
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0018
Agha Kashif, S. Aftab, M. Javaid, H. Awais
Abstract Topological index (TI) is a numerical invariant that helps to understand the natural relationship of the physicochemical properties of a compound in its primary structure. George Polya introduced the idea of counting polynomials in chemical graph theory and Winer made the use of TI in chemical compounds working on the paraffin's boiling point. The literature of the topological indices and counting polynomials of different graphs has grown extremely since that time. Metal-organic network (MON) is a group of different chemical compounds that consist of metal ions and organic ligands to represent unique morphology, excellent chemical stability, large pore volume, and very high surface area. Working on structures, characteristics, and synthesis of various MONs show the importance of these networks with useful applications, such as sensing of different gases, assessment of chemicals, environmental hazard, heterogeneous catalysis, gas and energy storage devices of excellent material, conducting solids, super-capacitors and catalysis for the purification, and separation of different gases. The above-mentioned properties and physical stability of these MONs become a most discussed topic nowadays. In this paper, we calculate the M-polynomials and various TIs based on these polynomials for two different MONs. A comparison among the aforesaid topological indices is also included to represent the better one.
摘要拓扑指数(TI)是一种数值不变量,有助于理解化合物在一级结构中物理化学性质的自然关系。George Polya在化学图论中引入了多项式计数的思想,Winer在计算石蜡沸点的化合物中使用了TI。从那时起,关于不同图的拓扑指数和计数多项式的文献发展得非常快。金属有机网络(MON)是一组不同的化合物,由金属离子和有机配体组成,具有独特的形态、优异的化学稳定性、大的孔体积和极高的表面积。对各种MON的结构、特性和合成的研究表明,这些网络具有有用应用的重要性,如不同气体的传感、化学品的评估、环境危害、多相催化、优秀材料的气体和储能装置、导电固体、超级电容器和净化催化,以及不同气体的分离。这些MON的上述性质和物理稳定性成为当今讨论最多的话题。在本文中,我们计算了两个不同MON的M-多项式和基于这些多项式的各种TI。还包括上述拓扑指数之间的比较以表示更好的拓扑指数。
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引用次数: 11
Coordination behavior of PPh2{C6H4[CH2N(CH2CH2)2O]-2}: Case study CdCl2[PPh2{C6H4[CH2N(CH2CH2)2O]-2}] PPh2{C6H4[CH2N(CH2CH2)2O]-2}的配位行为:以CdCl2[PPh2{C6H4[CH2N(CH2CH2)2O]-2}]为例
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2021-01-01 DOI: 10.1515/mgmc-2021-0029
Ancuța Covaci, C. Silvestru, Anca Silvestru
Abstract The reaction between CdCl2 and PPh2{C6H4 [CH2N(CH2CH2)2O]-2} (1) in a 1:1 molar ratio resulted in the cadmium(II) complex CdCl2[PPh2{C6H4[CH2N(CH2CH2)2O]-2}] (2). The complex 2 was characterized in solution by NMR spectroscopy (1H, 13C, and 31P). Single-crystal X-ray diffraction studies revealed no intramolecular N→P interaction in 1. The phosphane ligand behaves as a P,N chelating moiety in the cadmium complex 2, thus resulting in a species containing distorted tetrahedral environments around cadmium and phosphorus. Short intermolecular interactions CH‧‧‧π aryl and CH‧‧‧O in 1 and CH‧‧‧π aryl and CH‧‧‧Cl in 2 resulted in supramolecular networks.
摘要CdCl2与PPh2{C6H4[CH2N(CH2CH2)2O]-2}(1)以1:1的摩尔比反应生成镉(II)配合物CdCl2[PPh2{C6H4[CH2N(CH2CH2)2O]-2}](2)。该配合物2在溶液中通过核磁共振波谱(1H, 13C和31P)进行了表征。单晶x射线衍射研究表明,1中不存在分子内N→P相互作用。磷配体在镉配合物2中作为P,N螯合部分,从而导致镉和磷周围含有扭曲的四面体环境。短分子间相互作用CH··π芳基和CH··O在1和CH··π芳基和CH··Cl在2导致超分子网络。
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引用次数: 0
期刊
Main Group Metal Chemistry
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