{"title":"碱/碱土金属离子-重硼嗪类似物配合物中的阳离子-孤对相互作用。","authors":"Bapan Saha","doi":"10.1002/cphc.202400869","DOIUrl":null,"url":null,"abstract":"<p><p>The present study is the first report on the formation of alkali/alkaline earth metal ion-heavier borazine analogue complexes via cation-lone pair interaction. Density functional calculations are performed in scrutinizing the complex formation between alkali (Li+, Na+, K+)/alkaline earth (Be2+, Mg2+, Ca2+) metal ions and heavier borazine analogues (HBA) viz. B3P3H6, Al3N3H6, Al3P3H6, Al3As3H6, and Ga3P3-H6. The complexes are found to be stable in gas phase with stabilization energies within the range 26.40 to 324.74 kcalmol-1. The stability can be attributed to the polarizing power of the involved metal ions. Presence of solvent phase exerted notable impact on the stability of the complexes; stability is reduced significantly with the increase in solvent polarity. The process of complexation is exothermic and spontaneous. QTAIM analysis indicated the presence of both ionic and covalent interaction between HBAs and metal ions. HOMO energy, Wiberg bond index, NCI-isosurface and RDG plot analysis revealed the major role of cation-lone pair interaction in the complexation process.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400869"},"PeriodicalIF":2.3000,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Cation-lone pair interaction in Alkali/alkaline earth metal ion-heavier borazine analogue complexes.\",\"authors\":\"Bapan Saha\",\"doi\":\"10.1002/cphc.202400869\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The present study is the first report on the formation of alkali/alkaline earth metal ion-heavier borazine analogue complexes via cation-lone pair interaction. Density functional calculations are performed in scrutinizing the complex formation between alkali (Li+, Na+, K+)/alkaline earth (Be2+, Mg2+, Ca2+) metal ions and heavier borazine analogues (HBA) viz. B3P3H6, Al3N3H6, Al3P3H6, Al3As3H6, and Ga3P3-H6. The complexes are found to be stable in gas phase with stabilization energies within the range 26.40 to 324.74 kcalmol-1. The stability can be attributed to the polarizing power of the involved metal ions. Presence of solvent phase exerted notable impact on the stability of the complexes; stability is reduced significantly with the increase in solvent polarity. The process of complexation is exothermic and spontaneous. QTAIM analysis indicated the presence of both ionic and covalent interaction between HBAs and metal ions. HOMO energy, Wiberg bond index, NCI-isosurface and RDG plot analysis revealed the major role of cation-lone pair interaction in the complexation process.</p>\",\"PeriodicalId\":9819,\"journal\":{\"name\":\"Chemphyschem\",\"volume\":\" \",\"pages\":\"e202400869\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-11-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemphyschem\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1002/cphc.202400869\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemphyschem","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/cphc.202400869","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Cation-lone pair interaction in Alkali/alkaline earth metal ion-heavier borazine analogue complexes.
The present study is the first report on the formation of alkali/alkaline earth metal ion-heavier borazine analogue complexes via cation-lone pair interaction. Density functional calculations are performed in scrutinizing the complex formation between alkali (Li+, Na+, K+)/alkaline earth (Be2+, Mg2+, Ca2+) metal ions and heavier borazine analogues (HBA) viz. B3P3H6, Al3N3H6, Al3P3H6, Al3As3H6, and Ga3P3-H6. The complexes are found to be stable in gas phase with stabilization energies within the range 26.40 to 324.74 kcalmol-1. The stability can be attributed to the polarizing power of the involved metal ions. Presence of solvent phase exerted notable impact on the stability of the complexes; stability is reduced significantly with the increase in solvent polarity. The process of complexation is exothermic and spontaneous. QTAIM analysis indicated the presence of both ionic and covalent interaction between HBAs and metal ions. HOMO energy, Wiberg bond index, NCI-isosurface and RDG plot analysis revealed the major role of cation-lone pair interaction in the complexation process.
期刊介绍：
ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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