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Theoretical Design of Stable Pentacoordinate Boron Compounds.

ABSTRACT: Through theoretical computations, we found that boron can form thermodynamically stable pentacoordinate compounds. Pentacoordinate boron (penta-B) is just hypercoordinate but not hypervalent because it forms only four covalent bonds, of which at least one is a multicenter bond. Being electron deficient, to be pentacoordinate, at least two of its bonding atoms should have low electronegativity. Penta-B can be formed in H _k B(CH₃) _m (XH₃) _n (X = Si, Ge, Sn, and n ≥ 2) and BR₅ (R = BH₂NH₃, AsH₂, and BeH). Based on a systematic investigation of these model compounds, we designed three thermodynamically stable penta-B compounds that can potentially be synthesized by hydrogenating their tricoordinate counterparts under mild reaction conditions.

SUBMITTER: Li Z

PROVIDER: S-EPMC8771947 | biostudies-literature |

REPOSITORIES: biostudies-literature

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