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On Topological Descriptors of Certain Metal-Organic Frameworks
Journal of Chemistry ( IF 3 ) Pub Date : 2020-11-12 , DOI: 10.1155/2020/8819008
Peng Xu 1, 2 , Mehran Azeem 3 , Muhammad Mubashir Izhar 4 , Syed Mazhar Shah 2 , Muhammad Ahsan Binyamin 5 , Adnan Aslam 3
Affiliation  

Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. In this paper, we give explicit expressions of some degree-based topological indices of two classes of metal-organic frameworks (MOFs), namely, butylated hydroxytoluene- (BHT-) based metal-organic ( , Fe, Mn, Cr) (MBHT) frameworks and (TPyP = - tetrakis(4-pyridyl)porphyrin and = Fe and Co) MOFs.

中文翻译:

关于某些金属-有机骨架的拓扑描述符

拓扑指数是代表分子拓扑结构的数字,是根据分子的图形描述计算得出的。拓扑指数的重要性在于它们在 QSPR/QSAR 建模中用作描述符。QSPR(定量结构-性质关系)和QSAR(定量结构-活性关系)是特定分子性质或生物活性与一种或多种物理化学和/或分子结构性质之间的数学相关性。在本文中,我们给出了两类金属有机骨架 (MOF) 的基于某种程度的拓扑指数的显式表达式,即基于丁基羟基甲苯 (BHT-) 的金属有机 ( , Fe, Mn, Cr) (MBHT ) 框架和 (TPyP = - 四 (4-吡啶基) 卟啉和 = Fe 和 Co) MOF。
更新日期:2020-11-12
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