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Can Superhalogen Ligand Make More Reactive Frustrated Lewis Pairs?
Author(s) -
Parida Rakesh,
Inostroza Rivera Ricardo,
Sinha Swapan,
Giri Santanab
Publication year - 2021
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202102189
Subject(s) - frustrated lewis pair , borane , chemistry , reactivity (psychology) , electrophile , natural bond orbital , lewis acids and bases , hydrogen bond , ligand (biochemistry) , stereochemistry , molecule , boranes , crystallography , catalysis , organic chemistry , receptor , boron , medicine , biochemistry , alternative medicine , pathology
New Frustrated Lewis Pairs (FLPs) are designed and are attempted to activate molecular hydrogen. The new FLPs are modeled by changing the ligands in the Lewis acid (LA) part of the TPFPB (Tris(pentafluorophenyl)borane) molecule. The modifications are done by replacing the phenyl group in TPFPB with three different aromatic heterocyclic ligands. The stability and reactivity of FLPs: [(C 2 BNSHF 2 )] 3 B−P( t Bu) 3 , [(C 2 BNSF 3 )] 3 B−P( t Bu) 3 and [C 2 BNO(CN) 3 ] 3 B−P(tBu) 3 is analysed in terms of the dual descriptors, NBO/Hirshfeld charges, VDE, hardness (η) and electrophilicity (ω). Although all three modeled FLPs show their capability towards activating molecular hydrogen, the [C 2 BNO(CN) 3 ] 3 B−P( t Bu) 3 shows better performance than the conventionally used FLP: (C 6 F 5 ) 3 B−P( t Bu) 3 .