Phosphinidenes are exotic species that are heavier analogs of carbenes. The stabilization of various analogs of phosphinidenes has been achieved using cyclic alkyl(amino) carbenes (cAAC)/N-heterocyclic carbenes (NHC) ligands before, e.g., bis-phosphinidenes, (phosphino)phosphinidenes, chloro-phosphinidenes, etc.1 The synthesis of electron-deficient boryl-phosphinidenes has been achieved recently, stabilized by cAAC carbene. Similarly, the stibanyl-phosphinidenes have also been stabilized with cAAC carbene. The interesting aspect of these two boryl/stibanyl phosphinidenes, cAAC=P-E(R)2 [E = B, R = N(iPr2)2; E = Sb, R = 2,4,6-triisopropylphenyl] is that one is electron deficient and another one is heavy metalloid which poses poor overlap of its bonding orbitals. Theoretical investigations of the bonding and stability of these cAAC-stabilized phosphinidenes have been carried out at various levels starting with natural bond orbital (NBO) analysis, QTAIM and the energy decomposition analysis coupled with natural orbitals for chemical valence (EDA-NOCV). Counterintuitively, the nature of the bonding across the cAAC=P-E bond in both of these molecules is found to be electron sharing single bond. Moreover, the calculated HOMO-LUMO energy gap, bonding and exergonic nature of the corresponding radical anions formation may give more insights into the similar redox properties and reactivity of these two systems.

Bonding Analysis of Cyclic Alkyl(Amino) Carbene (cAAC)-Stabilized Boryl- and Stibanyl-Phosphinidenes

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27th CRSI National Symposium in Chemistry

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