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B13(H2O)n + (n = 1,2) and B12H(H2O)+
更新时间: 2025-09-01 11:28:31 访问次数: 0

B13(H2O)n-Zhang Ting-2025

Gas-phase Bn + monocations exhibit strong hydrophilicity due to the prototypical electron-deficiency of boron. Joint chemisorption experiment and first-principles theory investigations performed herein indicate that the experimentally known  planar magic-number C2v B13+ can react with H2O at room temperature to form a series of quasi-planar aromatic boron  water complexes C1 B13(H2O)+ (1), C2 B13(H2O)2+ (2), and C1 B12H(H2O)+ (3) analogous to benzene C6H6. Extensive  theoretical calculations and analyses unveil their chemisorption pathways, bonding patterns, and more importantly, the  effective in-phase LP(H2O:)→LV(B) orbital overlaps between the more electronegative O atom in H2O as lone-pair (LP)  σ-donor and periphery electron-deficient B atoms in B13+ (B3@B10+ ) and B12H+ (B3@B9H+ ) with lone vacant (LV) orbitals  as LP σ-acceptors, evidencing the existence of the newly proposed boron bonds in chemistry. A LP(H2O:)→LV(B) boron  bond in these boron water complexes possesses about 15 ~ 20% of the dissociation energy of a typical O–B covalent  bond. Boron bonds are expected to exist in a wide range of boron-based complex systems with typical molecular ligands  like H2O, CO, and NH3 as effective σ-donors.



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