Tripodal Podand Ligand with a Superhalogen Nature as an Effective Molecular Trap
Tris(2-methoxyethyl) fluoroborate anion (TMEFA), anovel tripodal ligand based on the BF<sub>4</sub><sup>−</sup> superhalogen anion, is proposed and was investigated theoretically using ab initio MP2 (second-order Møller-Plesset perturbational method) and OVGF (outer valence G...
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| Format: | Article |
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MDPI AG
2020-09-01
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| Series: | Symmetry |
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| Online Access: | https://www.mdpi.com/2073-8994/12/9/1441 |
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| author | Adrianna Cyraniak Marcin Czapla |
| author_facet | Adrianna Cyraniak Marcin Czapla |
| author_sort | Adrianna Cyraniak |
| collection | DOAJ |
| description | Tris(2-methoxyethyl) fluoroborate anion (TMEFA), anovel tripodal ligand based on the BF<sub>4</sub><sup>−</sup> superhalogen anion, is proposed and was investigated theoretically using ab initio MP2 (second-order Møller-Plesset perturbational method) and OVGF (outer valence Green function) methods. The studied molecule comprises three <i>2-methoxyethoxy</i> groups (-O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>) connected to a central boron atom, which results in the C<sub>3</sub>-symmetry of the compound. The resulting anion was stable against fragmentation processes and its vertical electron detachment energy was found to be 5.72 eV. Due to its equilibrium structure resembling that of classical tripodal podands, the [F-B(O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>)<sub>3</sub>]<sup>−</sup> anion is capable of binding metal cations using its three arms, and thus may form strongly bound ionic complexes such as [F-B(O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>)<sub>3</sub>]<sup>−</sup>/Li<sup>+</sup> and [F-B(O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>)<sub>3</sub>]<sup>−</sup>/Mg<sup>2+</sup>. The binding energies predicted for such compounds far exceed those of the similar neutral classical podand ligands, which likely makes the [F-B(O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>)<sub>3</sub>]<sup>−</sup> system a more effective molecular trap or steric shielding agent with respect to selected metal cations. |
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| issn | 2073-8994 |
| language | English |
| last_indexed | 2024-03-10T16:40:19Z |
| publishDate | 2020-09-01 |
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| record_format | Article |
| series | Symmetry |
| spelling | doaj.art-fbf38fb875084e92a19942c5fd070d012023-11-20T12:08:10ZengMDPI AGSymmetry2073-89942020-09-01129144110.3390/sym12091441Tripodal Podand Ligand with a Superhalogen Nature as an Effective Molecular TrapAdrianna Cyraniak0Marcin Czapla1Laboratory of Quantum Chemistry, Department of Theoretical Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, PolandLaboratory of Quantum Chemistry, Department of Theoretical Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, PolandTris(2-methoxyethyl) fluoroborate anion (TMEFA), anovel tripodal ligand based on the BF<sub>4</sub><sup>−</sup> superhalogen anion, is proposed and was investigated theoretically using ab initio MP2 (second-order Møller-Plesset perturbational method) and OVGF (outer valence Green function) methods. The studied molecule comprises three <i>2-methoxyethoxy</i> groups (-O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>) connected to a central boron atom, which results in the C<sub>3</sub>-symmetry of the compound. The resulting anion was stable against fragmentation processes and its vertical electron detachment energy was found to be 5.72 eV. Due to its equilibrium structure resembling that of classical tripodal podands, the [F-B(O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>)<sub>3</sub>]<sup>−</sup> anion is capable of binding metal cations using its three arms, and thus may form strongly bound ionic complexes such as [F-B(O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>)<sub>3</sub>]<sup>−</sup>/Li<sup>+</sup> and [F-B(O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>)<sub>3</sub>]<sup>−</sup>/Mg<sup>2+</sup>. The binding energies predicted for such compounds far exceed those of the similar neutral classical podand ligands, which likely makes the [F-B(O-CH<sub>2</sub>-CH<sub>2</sub>-O-CH<sub>3</sub>)<sub>3</sub>]<sup>−</sup> system a more effective molecular trap or steric shielding agent with respect to selected metal cations.https://www.mdpi.com/2073-8994/12/9/1441superhalogen anionspodand ligandsmolecular trap |
| spellingShingle | Adrianna Cyraniak Marcin Czapla Tripodal Podand Ligand with a Superhalogen Nature as an Effective Molecular Trap Symmetry superhalogen anions podand ligands molecular trap |
| title | Tripodal Podand Ligand with a Superhalogen Nature as an Effective Molecular Trap |
| title_full | Tripodal Podand Ligand with a Superhalogen Nature as an Effective Molecular Trap |
| title_fullStr | Tripodal Podand Ligand with a Superhalogen Nature as an Effective Molecular Trap |
| title_full_unstemmed | Tripodal Podand Ligand with a Superhalogen Nature as an Effective Molecular Trap |
| title_short | Tripodal Podand Ligand with a Superhalogen Nature as an Effective Molecular Trap |
| title_sort | tripodal podand ligand with a superhalogen nature as an effective molecular trap |
| topic | superhalogen anions podand ligands molecular trap |
| url | https://www.mdpi.com/2073-8994/12/9/1441 |
| work_keys_str_mv | AT adriannacyraniak tripodalpodandligandwithasuperhalogennatureasaneffectivemoleculartrap AT marcinczapla tripodalpodandligandwithasuperhalogennatureasaneffectivemoleculartrap |