Abstract
Stabilization of hydrogen-substituted group 13-15 compounds H2 EE'H2 (E=B, Al, Ga; E'=P, As, Sb) by Lewis acids is considered at B3LYP/def2-TZVP, B3LYP-D3/def2-TZVP and M06-2X/def2-TZVP levels of theory. It is shown, that for many Lewis acids additional reactivity beyond the DA complex formation with H2 EE'H2 monomer is expected. In case of complexation with E(C6 F5 )3 , F/H exchange reactions with group 13 bound hydrides are predicted to be exothermic and accompanied by the activation energies which are smaller than dissociation of the complex into components. In case of complex formation with transition metal (TM) carbonyls, additional O → Al, TM-C → Al interactions are observed, which in several cases lead to cyclic structures. The most promising candidates for the experimental studies have been identified. Synthetic approaches to the most promising LA-only stabilized compounds are recommended.
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