Abstract
AbstractNew 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: [(C2BNSHF2)]3B−P(tBu)3, [(C2BNSF3)]3B−P(tBu)3 and [C2BNO(CN)3]3B−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 [C2BNO(CN)3]3B−P(tBu)3 shows better performance than the conventionally used FLP: (C6F5)3B−P(tBu)3.
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