中离子结构的标准

IF 2.9 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI:10.46793/match.89-1.005s

Georgii N. Sizov, E. Babaev

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引用次数: 0

摘要

在数学的严谨性层面上，证明了“共价-介离子性”这对概念与“凯库尔性-非凯库尔性”这对概念具有相同的相关关系。构造并证明了介离子结构的判据(介离子性判据)，使在给定图上列举所有单电荷的介离子结构(介离子甜菜碱)成为可能。介态性准则和Kasteleyn定理(计算图中完美匹配的数量)被用作对偶极共振结构进行分类的计算机程序的基础。该程序的工作在获得的介离子结构列表上得到了证明。讨论了求解介离子性的一般方法。

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Criteria for a Structure to be Mesoionic

In the article, at the mathematical level of rigor, it is shown that the pair of concepts "covalence – mesoionicity" correlates in the same way as the pair "kekuleness – non-kekuleness". A criterion for a structure to be mesoionic (mesoionicity criterion) is formulated and proved, which makes it possible to enumerate all mono-charged mesoionic structures (mesomeric betaines) on a given graph. The mesoionicity criterion and the Kasteleyn theorem (on counting the number of perfect matchings in a graph) were used as the basis for a computer program that classifies dipolar resonance structures. The work of the program is demonstrated on the lists of obtained mesoionic structures. A general approach to mesoionicity is discussed.

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来源期刊

Match-Communications in Mathematical and in Computer Chemistry 化学-化学综合

CiteScore

4.40

自引率

26.90%

发文量

审稿时长

2 months

期刊介绍： MATCH Communications in Mathematical and in Computer Chemistry publishes papers of original research as well as reviews on chemically important mathematical results and non-routine applications of mathematical techniques to chemical problems. A paper acceptable for publication must contain non-trivial mathematics or communicate non-routine computer-based procedures AND have a clear connection to chemistry. Papers are published without any processing or publication charge.