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Thermodynamic and kinetic insights into B10H14 and B10H142−.

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Title: Thermodynamic and kinetic insights into B10H14 and B10H142−.
Authors: Hernández-Juárez, Gerardo1 (AUTHOR), Barroso, Jorge2 (AUTHOR), Vásquez-Espinal, Alejandro3 (AUTHOR), Ortíz-Chi, Filiberto4 (AUTHOR), Murillo, Fernando1 (AUTHOR) fernando.murillo@cinvestav.mx, Merino, Gabriel1 (AUTHOR) gmerino@cinvestav.mx
Source: Pure & Applied Chemistry. Nov2025, Vol. 97 Issue 11, p1711-1720. 10p.
Subjects: Chemical kinetics, Potential energy surfaces, Thermodynamics, Boranes, Dianions, Equilibrium, Properties of matter, Molecular dynamics
Abstract: The dianion [B10H14]2− has attracted renewed attention due to its structural characteristics and a mercury-free synthesis route. Although its arachno structure has been reported, we explored the potential energy surface of B10H142− to identify more stable species. Subsequent analyses included bonding evaluation, kinetic studies, and Born-Oppenheimer molecular dynamics (BO-MD) simulations. Calculations indicate that the closo-[B10H10]2−⋯2H2 complex is 21.5 kcal mol−1 more stable than the arachno structure. The complex is stable below 110 K but dissociates into closo-[B10H10]2− and H2 at higher temperatures. The arachno isomer remains kinetically stable because a 30 kcal/mol activation barrier prevents its conversion. BO-MD simulations corroborate this kinetic stability, as the arachno framework is maintained during the trajectories. The effects of the solvent and the counterions were also examined and found to have a negligible influence on the relative energetics. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:The dianion [B10H14]2− has attracted renewed attention due to its structural characteristics and a mercury-free synthesis route. Although its arachno structure has been reported, we explored the potential energy surface of B10H142− to identify more stable species. Subsequent analyses included bonding evaluation, kinetic studies, and Born-Oppenheimer molecular dynamics (BO-MD) simulations. Calculations indicate that the closo-[B10H10]2−⋯2H2 complex is 21.5 kcal mol−1 more stable than the arachno structure. The complex is stable below 110 K but dissociates into closo-[B10H10]2− and H2 at higher temperatures. The arachno isomer remains kinetically stable because a 30 kcal/mol activation barrier prevents its conversion. BO-MD simulations corroborate this kinetic stability, as the arachno framework is maintained during the trajectories. The effects of the solvent and the counterions were also examined and found to have a negligible influence on the relative energetics. [ABSTRACT FROM AUTHOR]
ISSN:00334545
DOI:10.1515/pac-2025-0521