{"title":"Hirshfeld 原子细化法得出的β-(SeCl4)4 的键合性质和晶体堆积。","authors":"Juan de Dios Guzmán-Hernández, Vojtech Jancik","doi":"10.1107/S2053229624010428","DOIUrl":null,"url":null,"abstract":"<p><p>Binary chalcogen halogen EX<sub>4</sub> species represent intriguing systems in terms of chemical bonding theories, such as hypervalency and stereoactivity of lone electron pairs. Instead of a simple molecular EX<sub>4</sub> structure, selenium tetrachloride forms an ionic pair, Cl<sub>3</sub>Se<sup>+</sup>Cl<sup>-</sup>, that assembles into a tetrameric (SeCl<sub>4</sub>)<sub>4</sub> structure, namely, tetra-μ<sub>3</sub>-chlorido-dodecachloridotetraselenium. This article describes the charge-density analysis of the tetrameric molecule of β-SeCl<sub>4</sub> based on the aspherical model obtained from Hirshfeld Atom Refinement of the tetrameric molecule and of an explicit cluster of 15 tetramers that simulates the crystal packing. Deformation density, electron localization function (ELF) and Quantum Theory of Atoms in Molecules (QTAIM) were used to evaluate the bonding situation, the electron-density distribution around the Se atom and the interaction energy of the tetramer.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":""},"PeriodicalIF":0.7000,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Bonding properties and crystal packing in β-(SeCl<sub>4</sub>)<sub>4</sub> derived from Hirshfeld Atom Refinement.\",\"authors\":\"Juan de Dios Guzmán-Hernández, Vojtech Jancik\",\"doi\":\"10.1107/S2053229624010428\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Binary chalcogen halogen EX<sub>4</sub> species represent intriguing systems in terms of chemical bonding theories, such as hypervalency and stereoactivity of lone electron pairs. Instead of a simple molecular EX<sub>4</sub> structure, selenium tetrachloride forms an ionic pair, Cl<sub>3</sub>Se<sup>+</sup>Cl<sup>-</sup>, that assembles into a tetrameric (SeCl<sub>4</sub>)<sub>4</sub> structure, namely, tetra-μ<sub>3</sub>-chlorido-dodecachloridotetraselenium. This article describes the charge-density analysis of the tetrameric molecule of β-SeCl<sub>4</sub> based on the aspherical model obtained from Hirshfeld Atom Refinement of the tetrameric molecule and of an explicit cluster of 15 tetramers that simulates the crystal packing. Deformation density, electron localization function (ELF) and Quantum Theory of Atoms in Molecules (QTAIM) were used to evaluate the bonding situation, the electron-density distribution around the Se atom and the interaction energy of the tetramer.</p>\",\"PeriodicalId\":7115,\"journal\":{\"name\":\"Acta Crystallographica Section C Structural Chemistry\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":0.7000,\"publicationDate\":\"2024-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section C Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1107/S2053229624010428\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section C Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1107/S2053229624010428","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Bonding properties and crystal packing in β-(SeCl4)4 derived from Hirshfeld Atom Refinement.
Binary chalcogen halogen EX4 species represent intriguing systems in terms of chemical bonding theories, such as hypervalency and stereoactivity of lone electron pairs. Instead of a simple molecular EX4 structure, selenium tetrachloride forms an ionic pair, Cl3Se+Cl-, that assembles into a tetrameric (SeCl4)4 structure, namely, tetra-μ3-chlorido-dodecachloridotetraselenium. This article describes the charge-density analysis of the tetrameric molecule of β-SeCl4 based on the aspherical model obtained from Hirshfeld Atom Refinement of the tetrameric molecule and of an explicit cluster of 15 tetramers that simulates the crystal packing. Deformation density, electron localization function (ELF) and Quantum Theory of Atoms in Molecules (QTAIM) were used to evaluate the bonding situation, the electron-density distribution around the Se atom and the interaction energy of the tetramer.
期刊介绍：
Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.
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