芳香烃化学中的同分异构体数量模式:数字说话

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-03-14 DOI:10.1007/s10910-024-01579-8
Jerry Ray Dias
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引用次数: 0

摘要

我们开发的多环芳香烃的独特组织框架,发现了其同分异构体的数量模式。恒定异构体系列是由一组给定的异构体重复环绕产生的。苯环、氟环、茚环和原始冠环恒定异构体系列具有孪生异构体数,其成员具有相应的拓扑结构。严格过冷缩、无应变、克拉芳香六元组和对称性等概念在严格过冷缩和全共振六元组(TRS)苯类碳氢化合物的拓扑对应关系中相互关联。在全共振六元组苯碳氢化合物公式周期表 [表 PAH6(TRS)](普通苯碳氢化合物表 PAH6 的子集)上绘制的 TRS 异构体数图中,显示了各种无应变 TRS 苯碳氢化合物之间在异构体数、对称性分布和空环方面的结构相关性。这些化学图论结果属于被称为数论的数学分支。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Isomer number patterns in aromatic hydrocarbon chemistry: the numbers speak for themselves

The unique organizational framework for polycyclic aromatic hydrocarbons developed by us has led to the discovery of number patterns for their number of isomers. Constant-isomer series are generated by repetitive circumscribing of a given set of isomers. Benzenoid, fluoranthenoid, indacenoid, and primitive coronoid constant isomer series possess twin isomer numbers with members having corresponding topologies. The concepts of strictly pericondensed, strain-free, Clar’s aromatic sextet, and symmetry are interconnected in the topological correspondence between strictly pericondensed and total resonant sextet (TRS) benzenoid hydrocarbons. In a plot of TRS isomer numbers on the Formula Periodic Table for Total Resonant Sextet Benzenoids [Table PAH6(TRS)] which is a subset of Table PAH6 for ordinary benzenoids, structural correlations in isomer numbers, symmetry distributions, and empty rings between various strain-free TRS benzenoids are presented. These chemical graph theoretical results belong to the branch of mathematics called number theory.

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来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍: The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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