Superhalogens as Building Blocks of Super Lewis Acids

Lewis acids play an important role in synthetic chemistry. Using first‐principle calculations on some newly designed molecules containing boron and organic heterocyclic superhalogen ligands, we show that the acid strength depends on the charge of the central atom as well as on the ligands attached t...

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Bibliographic Details
Published in:Chemphyschem 2019-06, Vol.20 (12), p.1607-1612
Main Authors: Reddy, G. Naaresh, Parida, Rakesh, Jena, Puru, Jana, Madhurima, Giri, Santanab
Format: Article
Language:English
Subjects:
Acids
Boron
density functional calculations
electron affinity
fluoride ion affinity
Lewis acid
Ligands
Mathematical analysis
Organic chemistry
super Lewis acids
superhalogens
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Summary:Lewis acids play an important role in synthetic chemistry. Using first‐principle calculations on some newly designed molecules containing boron and organic heterocyclic superhalogen ligands, we show that the acid strength depends on the charge of the central atom as well as on the ligands attached to it. In particular, the strength of the Lewis acid increases with increasing electron withdrawing power of the ligand. With this insight, we highlight the importance of superhalogen‐based ligands in the design of strong Lewis acids. Calculated fluoride ion affinity (FIA) values of B[C2BNO(CN)3]3 and B[C2BNS(CN)3]3 show that these are super Lewis acids. Super Lewis acids: Using first‐principle calculations on some newly designed molecules composed of boron and organic heterocyclic superhalogen ligands, we show that the acid strength depends on the charge and size of the central atom as well as the ligands attached to it. In particular, the strength of the Lewis acid increases with increasing electron withdrawing power of the ligand.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201900267