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LOG OF QUANTUM CHEMICAL CALCULATION


DENSITY FUNCTIONAL THEORY, MP2, QUANTUM CHEMICAL CALCULATION LOG


PCET



Proton-coupled electron transfer (PCET) is a reaction mechanism that is thought
to be common in redox reactions. It involves the concerted transfer of an
electron and proton to or from a substrate.

In PCET, the proton and the electron start from different orbitals and are
transferred to different orbitals. They transfer in a concerted elementary step.
PCET contrast to step-wise mechanisms in which the electron and proton are
transferred sequentially.




REFERENCES



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2005, 7, 614




THE KINETIC EFFECT OF INTERNAL HYDROGEN BONDS ON PROTON-COUPLED ELECTRON
TRANSFER FROM PHENOLS THEORETICAL ANALYSIS WITH MODELING OF EXPERIMENTAL DATA




アーカイブ


カテゴリ

 * PCET (2)
 * Population Analysis (1)
 * mechanism (1)


月別 アーカイブ

 * 2011年10月 (4)




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 * 購読


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最近のブログ記事

 * Natural Bond Orbital
 * PCET
 * References
 * the kinetic effect of internal hydrogen bonds on proton-coupled electron
   transfer from phenols theoretical analysis with modeling of experimental data

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