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The electronic structure and reactivity of neutral tricoordinated Be(0) compounds BeL3, L = CO (1), NHC (2) and PMe3 (3) are explored by quantum mechanical calculations. These BeL3 complexes are found to be planar or nearly planar like electron deficient BH3 but isoelectronic with NH3 and possess three L→Be donor–acceptor bonds. The Be atom can be considered as sp2-hybridized with a lone pair in the highly diffused 2pz-orbital in contrast to the sp3 hybridization in isoelectronic NH3. Even though the lone pair on Be is stabilized through π-back donation or hyperconjugative interaction with the ligands, yet it is highly reactive towards Lewis acids such as H+, BH3 and W(CO)5. The calculated gas phase protonation energies reveal that the NHC complex 2 and the trimethylphosphine complex 3 are ‘super basic’ in nature. Promising ligand property of BeL3 has also been noted with BH3 and transition metal fragment W(CO)5. Besides, the reactivity of 2 and 3 is found to be more as compared to 1.
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