{"title":"全氟芴阴离子接受性能的 DFT 探索","authors":"Shomeys Bagheri, Morteza Rouhani, Javad Mokhtari Aliabad","doi":"10.1007/s11224-024-02363-9","DOIUrl":null,"url":null,"abstract":"<p>Using the B3LYP-D3 functional and the 6-311++G(d,p) basis set, the fluoride (F<sup>−</sup>), chloride (Cl<sup>−</sup>), bromide (Br<sup>−</sup>), cyanide (CN<sup>−</sup>), nitrate (NO<sub>3</sub><sup>−</sup>), and sulfate (SO<sub>4</sub><sup>2−</sup>) affinities of perfluorocubane (PFC) was theoretically investigated. This anion receptor interacts to the selected anions by LP → σ* interactions. It was discovered that the charge distribution in a small radius and net charge value in anion have a significant impact on the anion affinities of PFC structure. The natural bond orbital (NBO) analysis was used for identifying the detailed characteristics of anion… PFC interactions. The ∆<i>H</i> value of anion affinity of PFC for F<sup>−</sup>, Cl<sup>−</sup>, Br<sup>−</sup>, CN<sup>−</sup>, NO<sub>3</sub><sup>−</sup>, and SO<sub>4</sub><sup>2−</sup> was calculated as − 139.36, − 63.53, − 50.30, − 66.64, − 46.21, and − 151.28 kJ mol<sup>−1</sup>, respectively. The obtained results show that the anion affinity of PFC for SO<sub>4</sub><sup>2−</sup> and F<sup>−</sup> are among the strong organic anion receptors.</p>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"63 1","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"DFT exploration of anion accepting performance of perfluorocubane\",\"authors\":\"Shomeys Bagheri, Morteza Rouhani, Javad Mokhtari Aliabad\",\"doi\":\"10.1007/s11224-024-02363-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Using the B3LYP-D3 functional and the 6-311++G(d,p) basis set, the fluoride (F<sup>−</sup>), chloride (Cl<sup>−</sup>), bromide (Br<sup>−</sup>), cyanide (CN<sup>−</sup>), nitrate (NO<sub>3</sub><sup>−</sup>), and sulfate (SO<sub>4</sub><sup>2−</sup>) affinities of perfluorocubane (PFC) was theoretically investigated. This anion receptor interacts to the selected anions by LP → σ* interactions. It was discovered that the charge distribution in a small radius and net charge value in anion have a significant impact on the anion affinities of PFC structure. The natural bond orbital (NBO) analysis was used for identifying the detailed characteristics of anion… PFC interactions. The ∆<i>H</i> value of anion affinity of PFC for F<sup>−</sup>, Cl<sup>−</sup>, Br<sup>−</sup>, CN<sup>−</sup>, NO<sub>3</sub><sup>−</sup>, and SO<sub>4</sub><sup>2−</sup> was calculated as − 139.36, − 63.53, − 50.30, − 66.64, − 46.21, and − 151.28 kJ mol<sup>−1</sup>, respectively. The obtained results show that the anion affinity of PFC for SO<sub>4</sub><sup>2−</sup> and F<sup>−</sup> are among the strong organic anion receptors.</p>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":\"63 1\",\"pages\":\"\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-07-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1007/s11224-024-02363-9\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s11224-024-02363-9","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
DFT exploration of anion accepting performance of perfluorocubane
Using the B3LYP-D3 functional and the 6-311++G(d,p) basis set, the fluoride (F−), chloride (Cl−), bromide (Br−), cyanide (CN−), nitrate (NO3−), and sulfate (SO42−) affinities of perfluorocubane (PFC) was theoretically investigated. This anion receptor interacts to the selected anions by LP → σ* interactions. It was discovered that the charge distribution in a small radius and net charge value in anion have a significant impact on the anion affinities of PFC structure. The natural bond orbital (NBO) analysis was used for identifying the detailed characteristics of anion… PFC interactions. The ∆H value of anion affinity of PFC for F−, Cl−, Br−, CN−, NO3−, and SO42− was calculated as − 139.36, − 63.53, − 50.30, − 66.64, − 46.21, and − 151.28 kJ mol−1, respectively. The obtained results show that the anion affinity of PFC for SO42− and F− are among the strong organic anion receptors.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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