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<p>This study presents a theoretical investigation of the solvation behavior of the leapfrog-generated B<sub>18</sub> cluster in water, employing the M06-2X density functional with the 6-31+G(d, p) and 6-311+G(3df,2p) basis sets. Both SMD implicit solvation and explicit microsolvation models were applied to B<sub>18</sub>(H<sub>2</sub>O)<sub>n</sub> (<i>n</i> = 0–10). Our results reveal that solvation is governed by the interplay between solute–solvent and solvent–solvent interactions. In aqueous solution, structured hydrogen-bond (O-H…O) networks emerge, with water–hydronium interactions dominating the solvent–solvent component, while solute–solvent stabilization is primarily driven by strong electrostatic interactions between [B<sub>18</sub>(OH)<sub>2</sub>]<sup>2-</sup> and hydronium ions, H<sub>3</sub>O<sup>+</sup>. Energy decomposition analysis shows that stabilization is largely controlled by pairwise interactions, supported by moderate cooperative effects, with minimal higher-order many-body contributions. Solvating bare B<sub>18</sub> with water promotes spontaneous O–H bond cleavage, yielding hydroxylated species and enabling proton transfer, a reactivity also seen in NH<sub>3</sub>–B<sub>18</sub> adducts. Overall, stabilization arises predominantly from localized electrostatic, polarization, and hydrogen-bonding interactions within a compact first solvation shell rather than long-range collective phenomena. Detailed bonding analysis confirms that the B–O bonds are highly stable, polarized covalent σ-bonds with partial π-back donation, imparting multiple-bond character and reducing boron’s electron deficiency.</p>

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Theoretical Study of the Microsolvation of the Leapfrog Generated B18 in Water : B18-Solvent vs. Solvent–Solvent Interactions

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  • 发表日期：

    2026年7月6日

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  • Jules Tshishimbi Muya,
  • Carol Parish

摘要

This study presents a theoretical investigation of the solvation behavior of the leapfrog-generated B18 cluster in water, employing the M06-2X density functional with the 6-31+G(d, p) and 6-311+G(3df,2p) basis sets. Both SMD implicit solvation and explicit microsolvation models were applied to B18(H2O)n (n = 0–10). Our results reveal that solvation is governed by the interplay between solute–solvent and solvent–solvent interactions. In aqueous solution, structured hydrogen-bond (O-H…O) networks emerge, with water–hydronium interactions dominating the solvent–solvent component, while solute–solvent stabilization is primarily driven by strong electrostatic interactions between [B18(OH)2]2- and hydronium ions, H3O+. Energy decomposition analysis shows that stabilization is largely controlled by pairwise interactions, supported by moderate cooperative effects, with minimal higher-order many-body contributions. Solvating bare B18 with water promotes spontaneous O–H bond cleavage, yielding hydroxylated species and enabling proton transfer, a reactivity also seen in NH3–B18 adducts. Overall, stabilization arises predominantly from localized electrostatic, polarization, and hydrogen-bonding interactions within a compact first solvation shell rather than long-range collective phenomena. Detailed bonding analysis confirms that the B–O bonds are highly stable, polarized covalent σ-bonds with partial π-back donation, imparting multiple-bond character and reducing boron’s electron deficiency.