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Iranian journal of mathematical chemistry最新文献

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Some Properties of the Leap Eccentric Connectivity Index of Graphs 图的跳跃偏心连通性指标的若干性质
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-12-01 DOI: 10.22052/IJMC.2020.233343.1505
Ling Song, Li Hechao, Tang Zi-kai
{"title":"Some Properties of the Leap Eccentric Connectivity Index of Graphs","authors":"Ling Song, Li Hechao, Tang Zi-kai","doi":"10.22052/IJMC.2020.233343.1505","DOIUrl":"https://doi.org/10.22052/IJMC.2020.233343.1505","url":null,"abstract":"The leap eccentric connectivity index of $G$ is defined as $$Lxi^{C}(G)=sum_{vin V(G)}d_{2}(v|G)e(v|G)$$ where $d_{2}(v|G) $ be the second degree of the vertex $v$ and $e(v|G)$ be the eccentricity of the vertex $v$ in $G$. In this paper, we give some properties of the leap eccentric connectivity index of the graph $G$.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85111200","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: 3
Odd-Even Effect Observed in the Electro-Optical Properties of the Homologous Series of HnCBP Liquid Crystal Studied under the Impact of the Electric Field: A Theoretical Approach 电场作用下同源系列HnCBP液晶电光性质的奇偶效应研究:理论方法
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-12-01 DOI: 10.22052/IJMC.2020.232036.1503
Narinder Kumar, Pawan Singh, K. Thapa, Devesh Kumar
{"title":"Odd-Even Effect Observed in the Electro-Optical Properties of the Homologous Series of HnCBP Liquid Crystal Studied under the Impact of the Electric Field: A Theoretical Approach","authors":"Narinder Kumar, Pawan Singh, K. Thapa, Devesh Kumar","doi":"10.22052/IJMC.2020.232036.1503","DOIUrl":"https://doi.org/10.22052/IJMC.2020.232036.1503","url":null,"abstract":"The liquid crystal (LC) 4-4′-disubstituted biphenyls (HnCBP) of the general line formula HO-(CnH2n+1)-O-C6H4-C6H4-CN (n=1-12) shows the odd-even effect under the applied electric field. The odd-even effects are observed in the HOMO-LUMO gap, birefringence, order parameter, and dipole moment. The odd carbon atom number of alkyl chain shows HOMO-LUMO gap, birefringence and order parameter in the upward direction and even carbon atom number of alkyl chain shows in the downward direction; however the dipole moment exhibits a shift of even carbon number of alkyl chain in the upward direction and odd carbon number of alkyl chain in the downward direction.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79982882","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: 1
Some Indices in the Random Spiro Chains 随机螺旋链中的一些指标
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-12-01 DOI: 10.22052/IJMC.2020.231652.1502
Hechao Liu, Mingyao Zeng, H. Deng, Zikai Tang
{"title":"Some Indices in the Random Spiro Chains","authors":"Hechao Liu, Mingyao Zeng, H. Deng, Zikai Tang","doi":"10.22052/IJMC.2020.231652.1502","DOIUrl":"https://doi.org/10.22052/IJMC.2020.231652.1502","url":null,"abstract":"The Gutman index, Schultz index, multiplicative degree-Kirchhoff index, additive degree-Kirchhoff index are four well-studied topological indices, which are useful tools in QSPR and QSAR investigations. Spiro compounds are an important class of cycloalkanes in organic chemistry. In this paper, we determine the expected values of these indices in the random spiro chains, and the extremal values among all spiro chains with n hexagons.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75738559","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: 2
On the Modified First Zagreb Connection Index of Trees of a Fixed Order and Number of Branching Vertices 分支顶点数和阶数固定的树的修正第一萨格勒布连接索引
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-12-01 DOI: 10.22052/IJMC.2020.240260.1514
Sadia Noureen, A. A. Bhatti, Akbar Ali
{"title":"On the Modified First Zagreb Connection Index of Trees of a Fixed Order and Number of Branching Vertices","authors":"Sadia Noureen, A. A. Bhatti, Akbar Ali","doi":"10.22052/IJMC.2020.240260.1514","DOIUrl":"https://doi.org/10.22052/IJMC.2020.240260.1514","url":null,"abstract":"The modified first Zagreb connection index $ZC_{1}^{*}$ for a graph $G$ is defined as $ZC_{1}^{*}(G)= sum_{vin V(G)}d_{v}tau_{v},$, where $d_{v}$ is degree of the vertex $v$ and $tau _{v}$ is the connection number of $v$ (that is, the number of vertices having distance 2 from $v$). By an $n$-vertex graph, we mean a graph of order $n$. A branching vertex of a graph is a vertex with degree greater than $2$. In this paper, the graphs with maximum and minimum $ZC_{1}^{*}$ values are characterized from the class of all $n$-vertex trees with a fixed number of branching vertices.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86358020","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: 2
Extremal polygonal cacti for Wiener index and Kirchhoff index 极值多边形仙人掌的Wiener指数和Kirchhoff指数
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-09-30 DOI: 10.22052/IJMC.2020.225271.1497
Mingyao Zeng, Qiqi Xiao, Zikai Tang, H. Deng
{"title":"Extremal polygonal cacti for Wiener index and Kirchhoff index","authors":"Mingyao Zeng, Qiqi Xiao, Zikai Tang, H. Deng","doi":"10.22052/IJMC.2020.225271.1497","DOIUrl":"https://doi.org/10.22052/IJMC.2020.225271.1497","url":null,"abstract":"For a connected graph G, the Wiener index W(G) of G is the sum of the distances of all pairs of vertices, the Kirchhoff index Kf(G) of G is the sum of the resistance distances of all pairs of vertices. A k-polygonal cactus is a connected graph in which the length of every cycle is k and any two cycles have at most one common vertex. In this paper, we give the maximum and minimum values of the Wiener index and the Kirchhoff index for all k-polygonal cacti with n cycles and determine the corresponding extremal graphs, generalize results of spiro hexagonal chains with n hexagons.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77248475","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: 0
Non-uniform Hypergraphs 非均匀超图
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-09-01 DOI: 10.22052/IJMC.2020.222023.1490
G. Shirdel, A. Mortezaee, E. Golpar-Raboky
{"title":"Non-uniform Hypergraphs","authors":"G. Shirdel, A. Mortezaee, E. Golpar-Raboky","doi":"10.22052/IJMC.2020.222023.1490","DOIUrl":"https://doi.org/10.22052/IJMC.2020.222023.1490","url":null,"abstract":"The non-uniform hypergraph is the general hypergraph in which an edge can join any number of vertices. This makes them more applicable data structure than the uniform hypergraph and also, on the other hand, mathematical relations of the nonuniform hypergraph are usually complicated. In this paper, we study the non-uniform hypergraph more precisely and then analyze some of its spectral properties and compare them with those of the uniform hypergraph.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85375659","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: 0
Bounds of the Symmetric Division Deg Index For Trees And Unicyclic Graphs With A Perfect Matching 具有完美匹配的树和单环图的对称除法度索引的界
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-09-01 DOI: 10.22052/IJMC.2020.214829.1481
Abhay Rajpoot, Lavanya Selvaganesh
{"title":"Bounds of the Symmetric Division Deg Index For Trees And Unicyclic Graphs With A Perfect Matching","authors":"Abhay Rajpoot, Lavanya Selvaganesh","doi":"10.22052/IJMC.2020.214829.1481","DOIUrl":"https://doi.org/10.22052/IJMC.2020.214829.1481","url":null,"abstract":"The Symmetric division deg (SDD) index is a well-established valuable index in the analysis of quantitative structure-property and structure-activity relationships for molecular graphs. In this paper, we study the range of SDD-index for special classes of trees and unicyclic graphs. We present the first four lower bounds for SDD-index of trees and unicyclic graphs, which admit a perfect matching and find the subclasses of graphs that attain these bounds. Further, we also compute the upper bounds of SDD-index for the collection of molecular graphs, namely the trees and unicyclic graphs, each having maximum degree four and that admit a perfect matching.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76909629","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: 4
Turbulence, erratic property and horseshoes in a coupled lattice system related with Belusov-Zhabotinsky reaction 与Belusov-Zhabotinsky反应相关的耦合晶格体系中的湍流、不稳定性质和马蹄形
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-09-01 DOI: 10.22052/IJMC.2020.160449.1413
Yu Zhao, Risong Li
{"title":"Turbulence, erratic property and horseshoes in a coupled lattice system related with Belusov-Zhabotinsky reaction","authors":"Yu Zhao, Risong Li","doi":"10.22052/IJMC.2020.160449.1413","DOIUrl":"https://doi.org/10.22052/IJMC.2020.160449.1413","url":null,"abstract":"In this paper we continue to study the chaotic properties of the following lattice dynamical system: bji+1= a1 g(bji)+ a2 g(bj-1i)+ a3 g(bj+1i), where i is discrete time index, j is lattice side index with system size L, g is a selfmap on [0, 1] and a1+a2+a3 ∊ [0, 1] with a1+a2+a3=1 are coupling constants. In particular, it is shown that if g is turbulent (resp. erratic) then so is the above system, and that if there exists a g-connected family G with respect to disjointed compact subsets D1, D2, …, Dm, then there is a compact invariant set K'⊆D' such that F |K' is semi-conjugate to m-shift for any coupling constants a1+a2+a3 ∊ [0, 1] with  a1+a2+a3=1, where D' ⊆ IL is nonempty and compact. Moreover, an example and two problems are given.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79395827","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: 0
Prediction of IC50 Values of 2−benzyloxybenzamide Derivatives using Multiple Linear Regression and Artificial Neural Network Methods 用多元线性回归和人工神经网络方法预测2 -苯氧苄胺衍生物的IC50值
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-09-01 DOI: 10.22052/IJMC.2020.217837.1483
Fariba Masoomi Sefiddashti, Hedayat Haddadi, S. Asadpour, Shima Ghanavati Nasab
{"title":"Prediction of IC50 Values of 2−benzyloxybenzamide Derivatives using Multiple Linear Regression and Artificial Neural Network Methods","authors":"Fariba Masoomi Sefiddashti, Hedayat Haddadi, S. Asadpour, Shima Ghanavati Nasab","doi":"10.22052/IJMC.2020.217837.1483","DOIUrl":"https://doi.org/10.22052/IJMC.2020.217837.1483","url":null,"abstract":"In this study, six molecular descriptors were selected from a pool of variables using stepwise regression to built a QSAR model for a series of 2-benzyloxy benzamide derivatives as an SMS2 inhibitor to reduce atherosclerosis. Simple multiple linear regression (MLR) and a nonlinear method, artificial neural network (ANN), were used to modeling the bioactivities of the compounds. Modeling was carried out in total with 34 compounds of 2-benzyl oxybenzamide derivatives. PCA was used to divide the compounds into two groups of two training series and tests. The model was constructed with 27 combinations as training set, then the validity and predictive ability of the model were evaluated with the remaining 7 combinations. While the MLR provides an acceptable model for predictions, the ANN-based model significantly improves the predictive ability. In ANN model the average relative error (RE%) of prediction set is lower than 1% and square correlation coefficient (R2) is 0.9912.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77962086","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: 1
Rhombellane-related crystal networks 与朗贝兰相关的晶体网络
IF 1.3
Iranian journal of mathematical chemistry Pub Date : 2020-07-01 DOI: 10.22052/IJMC.2020.144902.1384
M. Medeleanu, Z. Khalaj, M. Diudea
{"title":"Rhombellane-related crystal networks","authors":"M. Medeleanu, Z. Khalaj, M. Diudea","doi":"10.22052/IJMC.2020.144902.1384","DOIUrl":"https://doi.org/10.22052/IJMC.2020.144902.1384","url":null,"abstract":"Rhombellanes are mathematical structures existing in various environments, in crystal or quasicrystal networks, or even in their homeomorphs, further possible becoming real molecules. Rhombellanes originate in the K2.3 complete bipartite graph, a tile found in the linear polymeric staffanes. In close analogy, a rod-like polymer derived from hexahydroxy-cyclohexane, HHCH, was imagined. Further, the idea of linear polymer synthesized from dehydro-adamantane, DHAda, was extended in the design of a three-dimensional crystal network, called here Ada-Ada, of which tile is a hyper-adamantane (an adamantane of which vertices are just adamantanes). It was suggested that Ada-Ada would be synthesized starting from the real molecule tetrabromo-adamantane, by dehydrogenation and polymerization. The crystal structures herein proposed were characterized by connectivity and ring sequences and also by the Omega polynomial.","PeriodicalId":14545,"journal":{"name":"Iranian journal of mathematical chemistry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2020-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76702225","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: 0
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