Literature DB >> 19354219

The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion.

Christopher Adriaanse1, Marialore Sulpizi, Joost VandeVondele, Michiel Sprik.   

Abstract

Combining photoemission and electrochemical data from the literature we argue that the difference between the vertical and adiabatic ionization energy of the aqueous hydroxide anion is 2.9 eV. We then use density functional theory based molecular dynamics to show that the solvent response to ionization is nonlinear. Adding this to the experimental data we predict a 4.1 eV difference between the energy for vertical attachment of an electron to the aqueous hydroxyl radical and the corresponding adiabatic electron affinity. This places the state accepting the electron only 2.2 eV below vacuum or 7.7 eV above the edge of the valence band of water.

Entities:  

Year:  2009        PMID: 19354219     DOI: 10.1021/ja809155k

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN: 0002-7863            Impact factor:   15.419


  4 in total

1.  Hydroxyl ion addition to one-electron oxidized thymine: unimolecular interconversion of C5 to C6 OH-adducts.

Authors:  Amitava Adhikary; Anil Kumar; Alicia N Heizer; Brian J Palmer; Venkata Pottiboyina; Yong Liang; Stanislaw F Wnuk; Michael D Sevilla
Journal:  J Am Chem Soc       Date:  2013-02-14       Impact factor: 15.419

2.  A post Gurney quantum mechanical perspective on the electrolysis of water: ion neutralization in solution.

Authors:  Enyi Guo; David R McKenzie
Journal:  Proc Math Phys Eng Sci       Date:  2017-11-08       Impact factor: 2.704

3.  First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate.

Authors:  Debashree Ghosh; Anirban Roy; Robert Seidel; Bernd Winter; Stephen Bradforth; Anna I Krylov
Journal:  J Phys Chem B       Date:  2012-05-04       Impact factor: 2.991

4.  Electron-Induced Repair of 2'-Deoxyribose Sugar Radicals in DNA: A Density Functional Theory (DFT) Study.

Authors:  Michael Bell; Anil Kumar; Michael D Sevilla
Journal:  Int J Mol Sci       Date:  2021-02-09       Impact factor: 5.923

  4 in total

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