A model of single-electron transport. Calculation of the thermodynamic parameters for electron capture by the bound proton of oxyacids |
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Authors: | A S Zubkov V I Artyukhov L A Chernozatonskii O S Nedelina |
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Institution: | 1.Emanuel Institute of Biochemical Physics,Russian Academy of Sciences,Moscow,Russia;2.Department of Mechanical Engineering and Materials Science,Rice University,Houston,USA |
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Abstract: | Electron transfer is an elementary chemical event involved in many biochemical reactions. Experiments have shown that some
oxyacids participating in electron transport are capable of dissociative capture of low-energy electrons, a process indicative
of the formation of a metastable anion. The present work reports the results of quantum-chemical simulations of the dissociative
electron attachment to a number of oxyacids (H3PO4, H2SO4−, HPO42−, H2SO4, HSO4−, B(OH)4−, HCOOH) with formation of a hydrogen atom in vacuum and in the aqueous medium. Phosphate is one of the most important building
units of biological molecules, whereas formic acid can serve as a model of the −COOH group in amino acids, carboxylic acids,
functional sites of enzymes, etc. The electron affinity of these oxyacids in the aquatic environment is positive and exceeds
the energy of hydrogen atom abstraction. The proton of the OH group captures the electron, while the aquatic environment stabilizes
it in the trapped state due to its polarizability. The data obtained provide a fresh look at the phenomenon of proton-assisted
electron transfer and at the use of oxyacid buffers. |
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