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On distance-based indices of regular dendrimers using automorphism group action 基于自同构群作用的规则树状大分子的距离指数
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2023-01-01 DOI: 10.1515/mgmc-2022-0028
Uzma Ahmad, Muhammad Imran, A. Alanazi, Rabia Yousaf, S. Hameed
Abstract The various topological indices are helpful in predicting the bioactivity of molecular compounds in quantitative structure–activity relationship/quantitative structure–property relationship study. The Balaban index and Harary index are the distance-based indices. The sum-Balaban index is another variant of Balaban index. Harary index can be used to indicate the decay of interaction between any two atoms of molecules. Whereas, the Balaban and sum-Balaban indices can be linked with some physico-chemical properties of octanes and lower benzenoids. In this work, the closed expression of Balaban index, sum-Balaban index, and Harary index of some regular dendrimers in the form of parameter m {rm{m}} are computed using the action of automorphism group of these dendrimers.
摘要在定量结构-活性关系/定量结构-性质关系研究中,各种拓扑指数有助于预测分子化合物的生物活性。巴拉班指数和哈拉里指数是基于距离的指数。和巴拉班指数是巴拉班指数的另一个变体。哈拉里指数可以用来表示分子中任何两个原子之间相互作用的衰变。而Balaban和sum-Balaban指数可以与辛烷和低级苯类化合物的一些物理化学性质联系起来。在这项工作中,利用一些规则树枝状大分子的自同构群的作用,计算了它们的Balaban指数、sum-Balaban指数和Harary指数在参数m{rm{m}}形式下的闭合表达式。
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引用次数: 0
Retraction to “Aluminium(iii), Fe(ii) Complexes and Dyeing Properties of Apigenin(5,7,4′-trihydroxy flavone)” “芹菜素(5,7,4′-三羟基黄酮)的铝、铁配合物及其染色性能”的研究
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2023-01-01 DOI: 10.1515/mgmc-2023-0006
G. Erdoğan, R. Karadag, Aysin Eler
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引用次数: 0
On computation of neighbourhood degree sum-based topological indices for zinc-based metal–organic frameworks 锌基金属-有机框架基于邻域度和的拓扑指数计算
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2023-01-01 DOI: 10.1515/mgmc-2022-8043
V. Ravi, Kalyani Desikan, Natarajan Chidambaram
Abstract The permeable materials known as metal–organic frameworks (MOFs) have a large porosity volume, excellent chemical stability, and a unique structure that results from the potent interactions between metal ions and organic ligands. Work on the synthesis, architectures, and properties of various MOFs reveals their utility in a variety of applications, including energy storage devices with suitable electrode materials, gas storage, heterogeneous catalysis, and chemical assessment. A topological index, which is a numerical invariant, predicts the physicochemical properties of chemical entities based on the underlying molecular graph or framework. In this article, we consider two different zinc-based MOFs, namely zinc oxide and zinc silicate MOFs. We compute 14 neighbourhood degree sum-based topological indices for these frameworks, and the numerical and graphical representations of all the aforementioned 14 indices are made.
摘要被称为金属-有机框架(MOFs)的可渗透材料具有大的孔隙率、优异的化学稳定性和独特的结构,这是金属离子和有机配体之间强有力的相互作用的结果。对各种MOFs的合成、结构和性能的研究揭示了它们在各种应用中的效用,包括具有合适电极材料的储能装置、气体储存、多相催化和化学评估。拓扑指数是一种数值不变量,它基于底层分子图或框架来预测化学实体的物理化学性质。在本文中,我们考虑了两种不同的锌基MOFs,即氧化锌和硅酸锌MOFs。我们为这些框架计算了14个基于邻域度和的拓扑指数,并对上述14个指数进行了数值和图形表示。
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引用次数: 1
Two new zinc(ii) coordination complexes constructed by phenanthroline derivate: Synthesis and structure 邻菲罗啉衍生物合成的两个新的锌(ii)配位配合物:合成与结构
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2023-01-01 DOI: 10.1515/mgmc-2022-8042
Jing-Nan Feng, B. Su, Xin-Hui Yi, Z. Kong, Limin Chang
Abstract Two new Zn(ii) coordination complexes [Zn(L)(dna)(H2O)] (1) and [Zn(L)(glu)]2·H2O (2) (L = 2-(4-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline, H2dna = 3,5-dinitrosalicylic acid, H2glu = glutaric acid) have been hydrothermally synthesized and characterized by single crystal X-ray diffraction, elemental analysis, fluorescence spectrum, and infrared spectroscopy. For complex 1, the dna2− anion adopts μ 1 -η 1 :η 1 chelating bidentate mode to coordinate with one Zn(ii) atom and π–π stacking interactions are formed between the L ligands. For complex 2, glu2− anions connect Zn(ii) atoms to form a wavy two-dimensional layer, and the L ligands are attached on two sides of the two-dimensional layer.
摘要水热合成了两种新的Zn(Ⅱ)配合物[Zn(L)(dna)(H2O)](1)和[Zn(L)(glu)]2·H2O(2)(L=2-(4-氟苯基)-1H-咪唑并[4,5-f][1,10]菲咯啉,H2dna=3,5-二硝基水杨酸,H2glu=戊二酸),并用单晶X射线衍射、元素分析、荧光光谱和红外光谱对其进行了表征。对于配合物1,dna2−阴离子采用μ1-η1:η1螯合双齿模式与一个Zn(ii)原子配位,L配体之间形成π–π堆积相互作用。对于配合物2,glu2−阴离子连接Zn(ii)原子形成波浪形二维层,L配体连接在二维层的两侧。
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引用次数: 2
Two novel lead(ii) coordination complexes incorporating phenanthroline derivate: Synthesis and characterization 含菲罗啉衍生物的两种新型铅(ii)配合物:合成和表征
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2023-01-01 DOI: 10.1515/mgmc-2022-8045
Jing-Nan Feng, Zirui Li, Xiuyan Wang
Abstract Two lead(ii) coordination complexes with 2-(4-fluoro-phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline formulated as [Pb(L)2(tlba)2)] (1) and [Pb(L)(dpea)]2 (2) (HTLBA = 2,3,4,5-tetrachlorobenzoic acid, H2dpea = diphenic acid) were synthesized under hydrothermal conditions. In 1, the neighboring [Pb(L)2(tlba)2)] molecules formed into a two-dimensional (2D) layer structure with C–Cl⋯π interactions and N–H⋯O hydrogen bond interactions. For 2, Pb1 and Pb1i ions are connected by four carboxylate groups from two dpea anions to yield a binuclear unit. Two L ligands are situated in two flanks of the dimer. The L ligands from dimers in the vicinity pile up by two π–π interactions to form a 2D supramolecular structure. Moreover, PXRD of 2 was also studied.
摘要在水热条件下合成了2-(4-氟-苯基)-1H-咪唑并[4,5-f][1,10]菲咯啉的铅(Ⅱ)配位配合物[Pb(L)2(tlba)2)](1)和[Pb(L)(dpea)]2(2)(HTLBA=2,3,4,5-四氯苯甲酸,H2dpea=二苯酸)。在1中,相邻的[Pb(L)2(tlba)2)]分子形成二维(2D)层结构,具有C–Cl·π相互作用和N–H·O氢键相互作用。对于2,Pb1和Pb1i离子由两个dpea阴离子的四个羧酸根连接,产生双核单元。两个L配体位于二聚体的两侧。附近二聚体的L配体通过两个π–π相互作用堆积起来,形成2D超分子结构。此外,还对2的PXRD进行了研究。
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引用次数: 0
Synthesis and crystal structure of an ionic phenyltin(iv) complex of N-salicylidene-valine n -水杨苷-缬氨酸离子苯基锡配合物的合成与晶体结构
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2023-01-01 DOI: 10.1515/mgmc-2023-0001
U. Böhme, Gisela Weling
Abstract Triethylammonium dichloro[N-[(2-oxyphenyl)methylidene]valinato]-phenyl-tin(iv) was prepared and characterized by spectroscopic methods and single crystal X-ray crystallography. The compound consists of a triethylammonium cation and a tin complex as anion. The tin complex is composed of a tridentate O,N,O-Schiff base ligand coordinated to a SnCl2Ph unit. The tin atom is in distorted octahedral coordination geometry. NMR spectroscopic studies have shown that the unusual hexa-coordinated tin complex was formed as a kinetically controlled product. Storage of the solid product for several years led to a transformation into a thermodynamically stable penta-coordinated tin complex.
摘要制备了三乙基二氯铵[N-[(2-氧苯基)甲基]valinato]-苯基锡(iv),并用光谱法和单晶x射线晶体学对其进行了表征。该化合物由三乙基铵阳离子和锡配合物作为阴离子组成。锡配合物由O,N,O-希夫碱配体与SnCl2Ph配位组成。锡原子呈畸变八面体配位几何。核磁共振波谱研究表明,罕见的六配位锡配合物是作为动力学控制产物形成的。固体产物储存数年导致转变为热力学稳定的五配位锡配合物。
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引用次数: 0
Topological indices for random spider trees 随机蜘蛛树的拓扑索引
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2023-01-01 DOI: 10.1515/mgmc-2022-0025
Saylé Sigarreta, Saylí Sigarreta, H. Cruz-Suárez
Abstract In this study, we characterize the structure and some topological indices of a class of random spider trees (RSTs) such as degree-based Gini index, degree-based Hoover index, generalized Zagreb index, and other indices associated with these. We obtain the exact and asymptotic distributions of the number of leaves via probabilistic methods. Moreover, we relate this model to the class of RSTs that evolves in a preferential attachment manner.
摘要在本研究中,我们刻画了一类随机蜘蛛树(RST)的结构和一些拓扑指数,如基于度的Gini指数、基于度的Hoover指数、广义Zagreb指数以及与之相关的其他指数。我们通过概率方法得到了叶片数量的精确分布和渐近分布。此外,我们将该模型与以优先依恋方式进化的RST类联系起来。
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引用次数: 0
Lithium fluoroarylsilylamides and their structural features 氟芳基硅胺锂及其结构特征
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2023-01-01 DOI: 10.1515/mgmc-2023-0012
Sakshi Mohan, Yahya Al Ayi, S. Anandaraj, Marie Cordier, T. Roisnel, J. Carpentier, Y. Sarazin
Abstract In order to probe the role of Li⋯F interactions toward the stabilisation of low-coordinate lithium complexes, the four fluoroarylsilylamides [LiN(SiMe3)(2-C6H4F)] (1-Li), [LiN(SiMe3)(2,6-C6H3F2)] (2-Li), [LiN(SiMe3)(C6F5)] (3-Li), and [LiN(SiMe2H)(2-C6H4F)] (4-Li) have been synthesised in high yields by deprotonation of the parent amines with nBuLi. They have been comprehensively characterised by multinuclear NMR spectroscopy, and complete assignments were achieved with the help of 2D NMR data. The molecular solid-state structures of [(2-Li)2]∞, [3-Li·Et 2 O]2, and [4-Li]8 were determined by single-crystal X-ray diffraction. They feature unusual coordination patterns, notably for the formation of the polymeric [(2-Li)2]∞ and a unique octagonal, crown-like [4-Li]8. In both structures, the role of Li⋯F non-covalent interactions was the key toward the building of the final architecture. It is shown that Li–F and C–F interatomic distances, along with |1 J C,F| coupling constants, can be used as qualitative tools for the evaluation of the presence and relative strength of Li⋯F contacts.
摘要为了探索Li·F相互作用对低配位锂配合物稳定化的作用,通过用nBuLi对母体胺进行去质子化,以高产率合成了四种氟芳基硅甲酰胺[LiN(SiMe3)(2-C6H4F)](1-Li)、[LiN)(SiMe2)(2,6-C6H3F2)](2-Li)、[RiN(SiMe3)[C6F5)](3-Li)和[LiN。它们已通过多核NMR光谱进行了全面表征,并在2D NMR数据的帮助下完成了完整的归属。用单晶X射线衍射法测定了[(2-Li)2]∞、[3-Li·Et2O]2和[4-Li]8的分子固态结构。它们具有不同寻常的配位模式,尤其是形成聚合物[(2-Li)2]∞和独特的八边形冠状[4-Li]8。在这两种结构中,Li·F非共价相互作用的作用是构建最终结构的关键。结果表明,Li–F和C–F原子间距离,以及|1 J C,F|耦合常数,可以用作评估Li·F接触的存在和相对强度的定性工具。
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引用次数: 0
Expressions for Mostar and weighted Mostar invariants in a chemical structure 化学结构中Mostar不变量和加权Mostar不变量的表达式
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0029
Sathish Krishnan, Bharati Rajan, Muhammad Imran
Abstract The bond-additive topological invariants are largely employed to recognize the characteristics of chemical graphs. They provide quantitative measures of peripheral shapes of molecules and attract considerable attention, both in the context of complex networks and in more classical applications of chemical graph theory. In this article, we compute exact analytical expressions of Mostar and weighted Mostar invariants for a chemical structure.
摘要键加性拓扑不变量主要用于识别化学图的特征。它们提供了分子外围形状的定量测量,并在复杂网络和化学图论的更经典应用中引起了相当大的关注。在本文中,我们计算了化学结构的Mostar和加权Mostar不变量的精确解析表达式。
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引用次数: 1
An estimation of HOMO–LUMO gap for a class of molecular graphs 一类分子图HOMO–LUMO间隙的估计
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0011
S. Hameed, A. Alamer, M. Javaid, Uzma Ahmad
Abstract For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO–LUMO gap is defined as as ΔG = μ H = μ L. In this article, a simple upper bound for the HOMO–LUMO gap corresponding to a special class of connected bipartite graphs is estimated. As an application, the upper bounds for the HOMO–LUMO gap of certain classes of nanotubes and nanotori are estimated.
摘要对于任何n阶的简单连通图G,其特征谱μ1≥μ2≥…≥μn,具有中间特征值μH和μL,其中H=⌊(n+1)/2⌋和L=(n+1/2)/2,HOMO–LUMO间隙定义为ΔG=μH=μL。作为一个应用,估计了某些类别的纳米管和纳米托里的HOMO–LUMO间隙的上限。
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引用次数: 1
期刊
Main Group Metal Chemistry
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