Superhalogens – Enormously Strong Electron Acceptors

Skurski, Piotr

doi:10.1002/9781119619574.ch3

Cited by 10 publications

(7 citation statements)

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“…The highest occupied molecular orbitals (HOMO) of the smallest (BF 3 (BN) n F 4 n +1 ) – anions (i.e., (BF 3 (BN)F 5 ) – and (BF 3 (BN) 2 F 9 ) – ) exhibit the bonding pattern typical for almost all superhalogen anions described in the literature( Skurski, 2021 ), see Figure 6 . Indeed, one may easily notice the absence of destabilizing antibonding ligand-central atom interactions, which is characteristic not only for (MX k+1 ) – systems containing one central atom but also for polynuclear (M n X n×k+1 ) – superhalogen anions.…”

Section: Resultsmentioning

confidence: 90%

“…In addition, it was found that even superhalogens themselves may act as effective ligands in superhalogen systems ( Wang et al, 2009 ; Götz et al, 2010 ; Koirala et al, 2010 , 2013 ; Willis et al, 2010 ; Feng et al, 2011 ; Paduani and Jena, 2012 , 2013 ; Hou et al, 2013 ; Li et al, 2013 ; Tian et al, 2014 ; Yang et al, 2014 ; Sun W.-M. et al, 2016 ; Paduani, 2016 ; Liu et al, 2017 ). These and other superhalogen anions have recently been described in a comprehensive review article ( Skurski, 2021 ).…”

Section: Introductionmentioning

confidence: 99%

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Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms

et al. 2022

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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.

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Section: Resultsmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Superhalogen Anions Supported by the Systems Comprising Alternately Aligned Boron and Nitrogen Central Atoms

et al. 2022

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“…They have been suggested to be good candidates, for example, as counterions in Li-ion batteries and in ionic liquids. Piotr Skurski and Iwona Anusiewicz’s groups have been especially active recently in advancing this field, and refs and provided excellent overviews.…”

Section: Interesting Classes Of Molecular Anions Where They Arise In ...mentioning

confidence: 99%

Molecular Anions Perspective

Simons

2023

J. Phys. Chem. A

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This Perspective attempts to shed light on developments in the theoretical and experimental study of molecular anions highlighting more recent workers in the field. The species I discuss include (i) valence-bound (singly and multiply charged) anions including atmospheric, catalytic, superhalogen, interfacial, and more; (ii) dipole- and correlation-bound anions including their role as doorways to other states and their appearance “in space”, and (iii) metastable anions focusing on tools needed for their theoretical treatment. I also briefly discuss angular distributions of photodetached electrons and their growing utilization in experiments and theory. A recurring theme is the dependence of electron binding energies (EBEs) on the surrounding environment. Some anions that are nonexistent as isolated species evolve to be stable but with small EBEs when weakly solvated (e.g., as in a cluster or at an air–solvent interface). Others existing in isolation only as metastable species become stable when the underlying molecular framework contains one or more positively charged group (e.g., protonated side chains in a peptide) that generates a stabilizing Coulomb potential. On the other hand, a destabilizing Coulomb potential between/among negative sites in a multiply charged anion decreases the EBEs of each such site and generates a repulsive Coulomb barrier that can affect stability.

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“…It should be stressed that the third product in all cases is AlF 4 À , a very strongly bound molecular anion (characterized by the vertical electron detachment energy (VDE) approaching 10 eV) 27 that belongs to the group of superhalogen anions, 28 extremely strong electron acceptors intensively studied for over 40 years 29 also in our research group. [30][31][32][33] To the best of our knowledge, such a method of PFAS removal from contaminated water has not been reported in the literature thus far. We hope that our findings will inspire experimental investigations in the near future and will open up the door to the effective utilization of forever chemicals.…”

Section: Introductionmentioning

confidence: 99%