Halo-phosphasilynes [X–Si P (X = F, Cl)] are the heavier analogue of cyanogen halides [X–C N (X = F, Cl)] with Si P multiple bonds. The more diffused 3s and 3p orbitals of phosphorus and silicon atoms make their overlap significantly insufficient, resulting in the stabilization of such molecules extremely difficult. PMe¬3 and various types of carbenes are used for stabilizing these kinds of exotic species. Theoretical investigations of the bonding and stability of the corresponding Lewis base-stabilized species (L′)PSi(X)(L) [L′ = cAACMe (cyclic alkyl(amino) carbene); L = cAACMe, NHCMe (N-heterocyclic carbene), PMe3, aAAC (acyclic alkyl(amino) carbene); X = Cl, F] have been studied using the energy decomposition analysis coupled with natural orbitals for chemical valence (EDA-NOCV). The nature of the bonding in all these species is found to depend on the ligand and the halogen (Cl or F) on the silicon atom. The reasonably higher value and endergonic nature of the dissociation energies along with the appreciable HOMO-LUMO energy gap may corroborate to the synthetic viability of the homo- and hetero-leptic ligand-stabilized elusive PSi(Cl/F) species in the laboratory.

Ligand-supported Heavier Analogues of Cyanogen Halides (L′)PSi(X)(L): A Bonding Analysis

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27th CRSI National Symposium in Chemistry

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