{"title":"新型 4-氯苯胺三氯化脲(II)杂化材料的结构、表面相互作用、物理化学和分子对接评估","authors":"","doi":"10.1007/s10876-024-02596-y","DOIUrl":null,"url":null,"abstract":"<h3>Abstract</h3> <p>Using the slow evaporation process, we successfully synthesized a novel hybrid material, (C<sub>6</sub>H<sub>7</sub>ClN)[HgCl<sub>3</sub>], which was subsequently characterized through various physicochemical methods. The crystal structure was determined within the triclinic system, specifically in space group P-1. The packing arrangement exhibited alternating di-trichloromercurate (II) (C<sub>6</sub>H<sub>7</sub>ClN)[HgCl<sub>3</sub>] dimers and 4-chloroanilinium cations. Hirshfeld surface analysis revealed that H...Cl interactions dominated, constituting 50.2% of the total interactions. Functional groups were assigned using IR spectroscopy, and the material’s classification as a wide forbidden band semiconductor was supported by an E<sub>g</sub> value of 3.893 eV. The compound’s thermal stability was explored through TG-DTA analysis, and complex impedance spectroscopy aided in comprehending its electrical behavior. Molecular docking simulations demonstrated that the (C<sub>6</sub>H<sub>7</sub>ClN)[HgCl<sub>3</sub>] ligand effectively targeted active areas on bacterial and fungal proteins, suggesting its potential as a potent inhibitor against these microorganisms. These diverse findings highlight the multifaceted properties and potential applications of this intriguing novel hybrid material.</p>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural, Surface Interactions, Physicochemical, and Molecular Docking Evaluation of a New Hybrid 4-Chloroanilinium Trichloromercurate (II) Hybrid Material\",\"authors\":\"\",\"doi\":\"10.1007/s10876-024-02596-y\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<h3>Abstract</h3> <p>Using the slow evaporation process, we successfully synthesized a novel hybrid material, (C<sub>6</sub>H<sub>7</sub>ClN)[HgCl<sub>3</sub>], which was subsequently characterized through various physicochemical methods. The crystal structure was determined within the triclinic system, specifically in space group P-1. The packing arrangement exhibited alternating di-trichloromercurate (II) (C<sub>6</sub>H<sub>7</sub>ClN)[HgCl<sub>3</sub>] dimers and 4-chloroanilinium cations. Hirshfeld surface analysis revealed that H...Cl interactions dominated, constituting 50.2% of the total interactions. Functional groups were assigned using IR spectroscopy, and the material’s classification as a wide forbidden band semiconductor was supported by an E<sub>g</sub> value of 3.893 eV. The compound’s thermal stability was explored through TG-DTA analysis, and complex impedance spectroscopy aided in comprehending its electrical behavior. Molecular docking simulations demonstrated that the (C<sub>6</sub>H<sub>7</sub>ClN)[HgCl<sub>3</sub>] ligand effectively targeted active areas on bacterial and fungal proteins, suggesting its potential as a potent inhibitor against these microorganisms. These diverse findings highlight the multifaceted properties and potential applications of this intriguing novel hybrid material.</p>\",\"PeriodicalId\":618,\"journal\":{\"name\":\"Journal of Cluster Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-04-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Cluster Science\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1007/s10876-024-02596-y\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Cluster Science","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s10876-024-02596-y","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Structural, Surface Interactions, Physicochemical, and Molecular Docking Evaluation of a New Hybrid 4-Chloroanilinium Trichloromercurate (II) Hybrid Material
Abstract
Using the slow evaporation process, we successfully synthesized a novel hybrid material, (C6H7ClN)[HgCl3], which was subsequently characterized through various physicochemical methods. The crystal structure was determined within the triclinic system, specifically in space group P-1. The packing arrangement exhibited alternating di-trichloromercurate (II) (C6H7ClN)[HgCl3] dimers and 4-chloroanilinium cations. Hirshfeld surface analysis revealed that H...Cl interactions dominated, constituting 50.2% of the total interactions. Functional groups were assigned using IR spectroscopy, and the material’s classification as a wide forbidden band semiconductor was supported by an Eg value of 3.893 eV. The compound’s thermal stability was explored through TG-DTA analysis, and complex impedance spectroscopy aided in comprehending its electrical behavior. Molecular docking simulations demonstrated that the (C6H7ClN)[HgCl3] ligand effectively targeted active areas on bacterial and fungal proteins, suggesting its potential as a potent inhibitor against these microorganisms. These diverse findings highlight the multifaceted properties and potential applications of this intriguing novel hybrid material.
期刊介绍:
The journal publishes the following types of papers: (a) original and important research;
(b) authoritative comprehensive reviews or short overviews of topics of current
interest; (c) brief but urgent communications on new significant research; and (d)
commentaries intended to foster the exchange of innovative or provocative ideas, and
to encourage dialogue, amongst researchers working in different cluster
disciplines.