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The Preparation, Characterization, and Pressure-Influenced Dihydrogen Interactions of Tetramethylphosphonium Borohydride

Autor
Jaroń, Tomasz
Data publikacji
2023
Abstrakt (EN)

Tetramethylphosphonium borohydride was synthesized via an ion metathesis reaction in a weakly-coordinating aprotic environment. [(CH3)4P]BH4, in contrast to related [(CH3)4N]+ compounds which tend to crystallize in a tetragonal system, adopts the distorted wurtzite structure (P63mc), resembling some salts containing analogous ions of As and Sb. [(CH3)4P]BH4 decomposes thermally in several endo- and exothermic steps above ca. 240 °C. This renders it more stable than [(CH3)4N]BH4, with a lowered temperature of decomposition onset by ca. 20 °C and solely exothermic processes observed. Raman spectra measured at the 0–10 GPa range indicate that a polymorphic transition occurs within 0.53–1.86 GPa, which is further confirmed by the periodic DFT calculations. The latter suggests a phase transition around 0.8 GPa to a high-pressure phase of [(CH3)4N]BH4. The P63mc phase seems to be destabilized under high pressure by relatively closer dihydrogen interactions, including the C–H…H–C contacts.

Słowa kluczowe EN
borohydrides
crystal structure
dihydrogen interactions
high pressure chemistry
tetramethylphosphonium
Dyscyplina PBN
nauki chemiczne
Czasopismo
Materials
Tom
16
Zeszyt
15
Strony od-do
5334
ISSN
1996-1944
Data udostępnienia w otwartym dostępie
2023-07-29
Licencja otwartego dostępu
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