Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms
Using DFT/(B3LYP/wB97XD/B2PLYPD) and OVGF electronic structure methods with flexible atomic orbital basis sets, we examined the series of polynuclear superhalogen anions matching the (BF3(BN)nF4n+1)– formula (for n = 1-10,13,18-20) containing alternately aligned boron and nitrogen central atoms deco...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-04-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.863408/full |
| _version_ | 1818255237813633024 |
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| author | Adrianna Cyraniak Dawid Faron Sylwia Freza Iwona Anusiewicz Piotr Skurski |
| author_facet | Adrianna Cyraniak Dawid Faron Sylwia Freza Iwona Anusiewicz Piotr Skurski |
| author_sort | Adrianna Cyraniak |
| collection | DOAJ |
| description | Using DFT/(B3LYP/wB97XD/B2PLYPD) and OVGF electronic structure methods with flexible atomic orbital basis sets, we examined the series of polynuclear superhalogen anions matching the (BF3(BN)nF4n+1)– formula (for n = 1-10,13,18-20) containing alternately aligned boron and nitrogen central atoms decorated with fluorine ligands. It was found that the equilibrium structures of these anions correspond to fully extended chains (with each B and N central atom surrounded by four substituents arranged in a tetrahedral manner) and thus mimic the globally stable fully extended (all-trans) conformations of higher n-alkanes. The vertical electron detachment energies of the (BF3(BN)nF4n+1)– anions were found to exceed 8 eV in all cases and gradually increase with the increasing number of n. The approximate limiting value of vertical electron binding energy that could be achieved for such polynuclear superhalogen anions was estimated as equal to ca. 10.7 eV. |
| first_indexed | 2024-12-12T17:08:40Z |
| format | Article |
| id | doaj.art-02d8e1fc73374b1f8065f0fd428fdae7 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-12-12T17:08:40Z |
| publishDate | 2022-04-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-02d8e1fc73374b1f8065f0fd428fdae72022-12-22T00:17:54ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-04-011010.3389/fchem.2022.863408863408Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central AtomsAdrianna CyraniakDawid FaronSylwia FrezaIwona AnusiewiczPiotr SkurskiUsing DFT/(B3LYP/wB97XD/B2PLYPD) and OVGF electronic structure methods with flexible atomic orbital basis sets, we examined the series of polynuclear superhalogen anions matching the (BF3(BN)nF4n+1)– formula (for n = 1-10,13,18-20) containing alternately aligned boron and nitrogen central atoms decorated with fluorine ligands. It was found that the equilibrium structures of these anions correspond to fully extended chains (with each B and N central atom surrounded by four substituents arranged in a tetrahedral manner) and thus mimic the globally stable fully extended (all-trans) conformations of higher n-alkanes. The vertical electron detachment energies of the (BF3(BN)nF4n+1)– anions were found to exceed 8 eV in all cases and gradually increase with the increasing number of n. The approximate limiting value of vertical electron binding energy that could be achieved for such polynuclear superhalogen anions was estimated as equal to ca. 10.7 eV.https://www.frontiersin.org/articles/10.3389/fchem.2022.863408/fullpolynuclear superhalogensanionselectronic transmutationexcess electronelectron binding energies |
| spellingShingle | Adrianna Cyraniak Dawid Faron Sylwia Freza Iwona Anusiewicz Piotr Skurski Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms Frontiers in Chemistry polynuclear superhalogens anions electronic transmutation excess electron electron binding energies |
| title | Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms |
| title_full | Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms |
| title_fullStr | Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms |
| title_full_unstemmed | Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms |
| title_short | Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms |
| title_sort | superhalogen anions supported by the systems comprising alternately aligned boron and nitrogen central atoms |
| topic | polynuclear superhalogens anions electronic transmutation excess electron electron binding energies |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2022.863408/full |
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