Electronic structure-based design rules for noble gas complexes.
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| Title: | Electronic structure-based design rules for noble gas complexes. |
|---|---|
| Authors: | Vásquez-Espinal, Alejandro1 (AUTHOR), Báez-Grez, Rodrigo2 (AUTHOR), Pino-Rios, Ricardo3 (AUTHOR) ricardo.pino.r@unab.cl |
| Source: | Dalton Transactions: An International Journal of Inorganic Chemistry. 11/21/2025, Vol. 54 Issue 43, p16170-16176. 7p. |
| Subjects: | Noble gases, Electronic structure, Chemical stability, Computer simulation, Reactivity (Chemistry), Electron configuration |
| Abstract: | The formation of noble gas compounds continues to challenge conventional chemical intuition and remains an active area of experimental and theoretical research. Here, we present a systematic computational study aimed at establishing a predictive criterion for their formation and thermodynamic stability, focusing primarily on non-inserted species. Inspired by Bartlett's seminal idea linking noble gas ionization energies to reactivity, we propose an extended model that also incorporates the electronic affinities of interacting fragments. Using Koopmans' theorem, we define a simple electronic descriptor, Δ2 = E NgHOMO − E FragmentLUMO , which has a strong correlation with dissociation free energies computed at the CCSD(T)/def2-TZVP level for a diverse set of 192 diatomic and polyatomic complexes. Our results show that compounds with positive Δ2 values are predicted to be thermodynamically stable, while systems with moderately negative Δ2 values (−100 to −200 kcal mol−1) may be metastable under low-temperature conditions. The descriptor remains applicable to noble gas interactions with polyatomic electron-deficient fragments, with stability trends rationalized via Hoffmann's isolobal principle. As a case study, the recently observed ArBO+ complex falls within the predicted stability window, validating the model. Overall, this work offers a simple and quantitative design rule for anticipating noble gas compound stability and provides a theoretical foundation to guide future experimental discoveries in noble gas chemistry. [ABSTRACT FROM AUTHOR] |
| Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 189090508 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Electronic structure-based design rules for noble gas complexes. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Vásquez-Espinal%2C+Alejandro%22">Vásquez-Espinal, Alejandro</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Báez-Grez%2C+Rodrigo%22">Báez-Grez, Rodrigo</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pino-Rios%2C+Ricardo%22">Pino-Rios, Ricardo</searchLink><relatesTo>3</relatesTo> (AUTHOR)<i> ricardo.pino.r@unab.cl</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Dalton+Transactions%3A+An+International+Journal+of+Inorganic+Chemistry%22">Dalton Transactions: An International Journal of Inorganic Chemistry</searchLink>. 11/21/2025, Vol. 54 Issue 43, p16170-16176. 7p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Noble+gases%22">Noble gases</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+stability%22">Chemical stability</searchLink><br /><searchLink fieldCode="DE" term="%22Computer+simulation%22">Computer simulation</searchLink><br /><searchLink fieldCode="DE" term="%22Reactivity+%28Chemistry%29%22">Reactivity (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+configuration%22">Electron configuration</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The formation of noble gas compounds continues to challenge conventional chemical intuition and remains an active area of experimental and theoretical research. Here, we present a systematic computational study aimed at establishing a predictive criterion for their formation and thermodynamic stability, focusing primarily on non-inserted species. Inspired by Bartlett's seminal idea linking noble gas ionization energies to reactivity, we propose an extended model that also incorporates the electronic affinities of interacting fragments. Using Koopmans' theorem, we define a simple electronic descriptor, Δ2 = E NgHOMO − E FragmentLUMO , which has a strong correlation with dissociation free energies computed at the CCSD(T)/def2-TZVP level for a diverse set of 192 diatomic and polyatomic complexes. Our results show that compounds with positive Δ2 values are predicted to be thermodynamically stable, while systems with moderately negative Δ2 values (−100 to −200 kcal mol−1) may be metastable under low-temperature conditions. The descriptor remains applicable to noble gas interactions with polyatomic electron-deficient fragments, with stability trends rationalized via Hoffmann's isolobal principle. As a case study, the recently observed ArBO+ complex falls within the predicted stability window, validating the model. Overall, this work offers a simple and quantitative design rule for anticipating noble gas compound stability and provides a theoretical foundation to guide future experimental discoveries in noble gas chemistry. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1039/d5dt01982f Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 7 StartPage: 16170 Subjects: – SubjectFull: Noble gases Type: general – SubjectFull: Electronic structure Type: general – SubjectFull: Chemical stability Type: general – SubjectFull: Computer simulation Type: general – SubjectFull: Reactivity (Chemistry) Type: general – SubjectFull: Electron configuration Type: general Titles: – TitleFull: Electronic structure-based design rules for noble gas complexes. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Vásquez-Espinal, Alejandro – PersonEntity: Name: NameFull: Báez-Grez, Rodrigo – PersonEntity: Name: NameFull: Pino-Rios, Ricardo IsPartOfRelationships: – BibEntity: Dates: – D: 21 M: 11 Text: 11/21/2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 14779226 Numbering: – Type: volume Value: 54 – Type: issue Value: 43 Titles: – TitleFull: Dalton Transactions: An International Journal of Inorganic Chemistry Type: main |
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