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Probing electronic effects in tridentate copper(I) complexes by CIVP spectroscopy
(2023)Inorganic ChemistryLigand electronic effects play an important role in catalysis, where small changes to ligand structure can bring about large changes in catalytic activity. Therefore, accurate experimental quantification of ligand electronic properties plays a crucial role in understanding and tuning chemical reactivity. In this work, we used cryogenic ion vibrational predissociation (CIVP) spectroscopy to experimentally quantify electronic effects in ...Journal Article -
Robustness of Threshold Collision-Induced Dissociation Simulations for Bond Dissociation Energies
(2024)The Journal of Physical Chemistry AThe threshold collision-induced dissociation (T-CID) method is the workhorse for gas-phase bond dissociation energy (BDE) measurements. However, T-CID does not measure BDEs directly; instead, BDEs are obtained by fitting simulated data to the experimental data. We previously observed several large discrepancies between the computed and experimental BDEs. To analyze the reliability of the experimental values, we previously reported a study ...Journal Article -
Cyclopentadienone Iron Complex-Catalyzed Hydrogenation of Ketones: The Influence of the Charge-Tag on Catalytic Performance
(2024)OrganometallicsThe reason for the discrepancy in reaction rate in hydrogenation reactions using cyclopentadienone iron complexes as catalysts, depending on the absence or presence of a negative charge-tag (sulfonate or phosphonate), was investigated experimentally. Based on NMR and kinetic experiments, the direct binding of the charge-tag to the active site of the catalyst and electric field effects influencing transition state energies could be excluded. ...Journal Article