{"title":"Construction and electro-optical property of the clam-shaped supramolecule with cation-π interaction","authors":"Hai-Han Liu, Zhong-Min Su, Hong-Liang Xu","doi":"10.1016/j.dyepig.2025.112653","DOIUrl":null,"url":null,"abstract":"<div><div>A series of clam-shaped supramolecules (AEM@<strong>2</strong>, AEM = Be, Mg and Ca) were designed and investigated on the basis of the \"clam shell\" (<strong>2</strong>) composed of two corannulene units (<strong>1</strong>). Among these structures, the novel structure-property relationships of Ca@<strong>2</strong> might stem from the extraordinary interaction between Ca and the two \"shell\" fragments. Through structural optimization and multiple analyses, it is revealed that there is a novel interaction existing between Ca and the host in Ca@<strong>2</strong>. The natural population analyze (NPA) and the energy decomposition analysis (EDA) revealed that the charge transfer causes Ca to acquire the charge q<sub>M</sub> of +1.80, thus facilitating the formation of the organic salt Ca<sup>2</sup>⁺@<strong>2</strong><sup>2</sup>⁻ with a cation-π interaction. In comparison to other structures, Ca<sup>2</sup>⁺@<strong>2</strong><sup>2</sup>⁻ exhibits a significant second-order nonlinear optical response. Additionally, various properties such as the frontier molecular orbitals (FMOs) analysis, the nucleus-independent chemical shift (NICS) have been investigated. This study may provide a basis for exploring a new and promising area of research in designing high performance electro-optical materials.</div></div>","PeriodicalId":302,"journal":{"name":"Dyes and Pigments","volume":"235 ","pages":"Article 112653"},"PeriodicalIF":4.2000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Dyes and Pigments","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0143720825000233","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/16 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
引用次数: 0
Abstract
A series of clam-shaped supramolecules (AEM@2, AEM = Be, Mg and Ca) were designed and investigated on the basis of the "clam shell" (2) composed of two corannulene units (1). Among these structures, the novel structure-property relationships of Ca@2 might stem from the extraordinary interaction between Ca and the two "shell" fragments. Through structural optimization and multiple analyses, it is revealed that there is a novel interaction existing between Ca and the host in Ca@2. The natural population analyze (NPA) and the energy decomposition analysis (EDA) revealed that the charge transfer causes Ca to acquire the charge qM of +1.80, thus facilitating the formation of the organic salt Ca2⁺@22⁻ with a cation-π interaction. In comparison to other structures, Ca2⁺@22⁻ exhibits a significant second-order nonlinear optical response. Additionally, various properties such as the frontier molecular orbitals (FMOs) analysis, the nucleus-independent chemical shift (NICS) have been investigated. This study may provide a basis for exploring a new and promising area of research in designing high performance electro-optical materials.
期刊介绍：
Dyes and Pigments covers the scientific and technical aspects of the chemistry and physics of dyes, pigments and their intermediates. Emphasis is placed on the properties of the colouring matters themselves rather than on their applications or the system in which they may be applied.
Thus the journal accepts research and review papers on the synthesis of dyes, pigments and intermediates, their physical or chemical properties, e.g. spectroscopic, surface, solution or solid state characteristics, the physical aspects of their preparation, e.g. precipitation, nucleation and growth, crystal formation, liquid crystalline characteristics, their photochemical, ecological or biological properties and the relationship between colour and chemical constitution. However, papers are considered which deal with the more fundamental aspects of colourant application and of the interactions of colourants with substrates or media.
The journal will interest a wide variety of workers in a range of disciplines whose work involves dyes, pigments and their intermediates, and provides a platform for investigators with common interests but diverse fields of activity such as cosmetics, reprographics, dye and pigment synthesis, medical research, polymers, etc.
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