AI Article Synopsis
- Electrons and protons are key players in proton coupled electron transfer (PCET) reactions, which are essential for processes like photosynthesis and enzymatic reactions.
- The behavior of these reactions is influenced by how closely the electrons and protons are linked, and they can be classified based on the degree of electronical adiabaticity.
- A new analysis using electron density indexes has been proposed to differentiate between mechanisms, demonstrating its effectiveness with the 3-Methylphenoxyl/phenol system while being computationally efficient for studying various biological and catalytic systems.
Article Abstract
Electrons and protons are the main actors in play in proton coupled electron transfer (PCET) reactions, which are fundamental in many biological (i.e., photosynthesis and enzymatic reactions) and electrochemical processes. The mechanism, energetics and kinetics of PCET reactions are strongly controlled by the coupling between the transferred electrons and protons. Concerted PCET reactions are classified according to the electronical adiabaticity degree of the process. To discriminate among different mechanisms, we propose a new analysis based on the use of electron density based indexes. We choose, as test case, the 3-Methylphenoxyl/phenol system in two different conformations to show how the proposed analysis is a suitable tool to discriminate between the different degree of adiabaticity of PCET processes. The very low computational cost of this procedure is extremely promising to analyze and provide evidences of PCET mechanisms ruling the reactivity of many biological and catalytic systems.
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