质子耦合电子转移
电子转移
质子
电子
化学物理
化学
反应性(心理学)
密度泛函理论
计算化学
原子物理学
光化学
物理
量子力学
医学
替代医学
病理
作者
Umberto Raucci,Maria Gabriella Chiariello,Federico Coppola,Fulvio Perrella,Marika Savarese,Ilaria Ciofini,Nadia Rega
摘要
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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