A new framework for understanding asynchronous reactions

Dr. Eduardo García Padilla receives Humboldt Fellowship

The Alexander von Humboldt Foundation has awarded a prestigious research fellowship to Dr. Eduardo García Padilla. The postdoctoral researcher recently joined the Department of Molecular Theory and Spectroscopy at the Max-Planck-Institut für Kohlenforschung, where he is investigating the behavior of energy barriers in asynchronous reactions.

Asynchronous reactions are common in synthetic and biological chemistry. Unlike their synchronous counterparts, they do not follow a smooth, concerted motion from reactants to products. This irregularity poses a major challenge when trying to relate a reaction’s energy balance to its activation barrier, the key parameter that determines how fast the reaction proceeds. “Traditional models struggle to describe these cases accurately,” explains García Padilla. “That is why I aim to develop a new, physically grounded framework to analyze asynchronous reactions more meaningfully - And what better place than the MPI to explore such fundamental questions?”

His approach is to break complex reactions down into simpler steps along the intrinsic reaction coordinate (IRC), a theoretical path that follows how atoms shift during the transformation. He analyses each of these steps separately to see how it contributes to the overall energy profile.  To build and test the framework, García Padilla uses quantum chemical simulations in combination with advanced algorithms that trace the IRC. He focuses on model systems such as carbocation rearrangements and hydrogen atom transfers, which are known to behave unpredictably in traditional kinetic-thermodynamic models, as well as other synthetically relevant reactions. Successfully developing a new framework could advance fields like catalysis, green chemistry, and drug discovery, where fine-tuning reaction conditions is essential.

García Padilla completed his Master’s degree in Chemistry at the University of York, UK in 2019 and earned his PhD at ICIQ, Spain, with cum laude distinction in 2023. During his doctoral research, he worked on the computational and experimental discovery of novel gold-catalyzed transformations. He has been active teaching and doing science communication on gold-catalysis and theoretical chemistry for example on the Synthesis Workshop podcast.

The Alexander von Humboldt Foundation supports academic exchange by funding outstanding international researchers who wish to pursue scientific projects in Germany. Its fellowships are awarded based on a combination of academic excellence and originality. The two-year funding period allows recipients to conduct independent research at the host institution of their choice, making the award both a mark of personal distinction and a recognition of excellence for the host institute.