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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]
Copyright of Pure & Applied Chemistry is the property of De Gruyter and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 189572977
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  Data: Thermodynamic and kinetic insights into B<subscript>10</subscript>H<subscript>14</subscript> and B<subscript>10</subscript>H<subscript>14</subscript><superscript>2−</superscript>.
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  Data: <searchLink fieldCode="AR" term="%22Hernández-Juárez%2C+Gerardo%22">Hernández-Juárez, Gerardo</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Barroso%2C+Jorge%22">Barroso, Jorge</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Vásquez-Espinal%2C+Alejandro%22">Vásquez-Espinal, Alejandro</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ortíz-Chi%2C+Filiberto%22">Ortíz-Chi, Filiberto</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Murillo%2C+Fernando%22">Murillo, Fernando</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> fernando.murillo@cinvestav.mx</i><br /><searchLink fieldCode="AR" term="%22Merino%2C+Gabriel%22">Merino, Gabriel</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> gmerino@cinvestav.mx</i>
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  Data: <searchLink fieldCode="JN" term="%22Pure+%26+Applied+Chemistry%22">Pure & Applied Chemistry</searchLink>. Nov2025, Vol. 97 Issue 11, p1711-1720. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Chemical+kinetics%22">Chemical kinetics</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Boranes%22">Boranes</searchLink><br /><searchLink fieldCode="DE" term="%22Dianions%22">Dianions</searchLink><br /><searchLink fieldCode="DE" term="%22Equilibrium%22">Equilibrium</searchLink><br /><searchLink fieldCode="DE" term="%22Properties+of+matter%22">Properties of matter</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Pure & Applied Chemistry is the property of De Gruyter and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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        Value: 10.1515/pac-2025-0521
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      – Code: eng
        Text: English
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        PageCount: 10
        StartPage: 1711
    Subjects:
      – SubjectFull: Chemical kinetics
        Type: general
      – SubjectFull: Potential energy surfaces
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Boranes
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      – SubjectFull: Dianions
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      – SubjectFull: Equilibrium
        Type: general
      – SubjectFull: Properties of matter
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
    Titles:
      – TitleFull: Thermodynamic and kinetic insights into B10H14 and B10H142−.
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            NameFull: Hernández-Juárez, Gerardo
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            NameFull: Vásquez-Espinal, Alejandro
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            NameFull: Ortíz-Chi, Filiberto
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            – D: 01
              M: 11
              Text: Nov2025
              Type: published
              Y: 2025
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              Value: 97
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