Criteria for a Structure to be Mesoionic

IF 2.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Georgii N. Sizov, E. Babaev
{"title":"Criteria for a Structure to be Mesoionic","authors":"Georgii N. Sizov, E. Babaev","doi":"10.46793/match.89-1.005s","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":"24 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Match-Communications in Mathematical and in Computer Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.46793/match.89-1.005s","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

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.
中离子结构的标准
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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
CiteScore
4.40
自引率
26.90%
发文量
71
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信