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PreprintCC BYChemRxiv

Ligand Protonation Tunes Hydride-Transfer Thermochemistry in an Iron Metal-Ligand Cooperative Catalyst

  • Sergio Fernandez1
  1. 1Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, Girona, Catalonia, Spain, E-17003
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Abstract

Cyclopentadienone iron complexes are established metal-ligand cooperative hydrogenation catalysts, yet their bifunctional reactivity complicates the independent evaluation of proton- and hydride-transfer thermodynamics. Here, room-temperature H 2 -splitting enables deconvolution of these contributions, affording a new anionic hydride with a hydricity of 39.0 kcal·mol -1 . Ligand protonation weakens hydride-donor strength by 10 kcal mol -1 , highlighting protonation-state control of reactivity in MLC catalysis.

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Cite

BibTeXRIS
BibTeX
@misc{fernandez2026ligand,
  title = {{Ligand Protonation Tunes Hydride-Transfer Thermochemistry in an Iron Metal-Ligand Cooperative Catalyst}},
  author = {Sergio Fernandez},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010588/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010588/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Ligand Protonation Tunes Hydride-Transfer Thermochemistry in an Iron Metal-Ligand Cooperative Catalyst
AU  - Sergio Fernandez
PY  - 2026
DA  - 2026/10/16
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010588/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010588/v1
AB  - Cyclopentadienone iron complexes are established metal-ligand cooperative hydrogenation catalysts, yet their bifunctional reactivity complicates the independent evaluation of proton- and hydride-transfer thermodynamics. Here, room-temperature H 2 -splitting enables deconvolution of these contributions, affording a new anionic hydride with a hydricity of 39.0 kcal·mol -1 . Ligand protonation weakens hydride-donor strength by 10 kcal mol -1 , highlighting protonation-state control of reactivity in MLC catalysis.
ER  -