Electronic structure of the solvated benzene radical anion

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00552869" target="_blank" >RIV/61388963:_____/22:00552869 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/22:10439528
Result on the web
<a href="https://doi.org/10.1063/5.0076115" target="_blank" >https://doi.org/10.1063/5.0076115</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0076115" target="_blank" >10.1063/5.0076115</a>

Result language
angličtina
Original language name
Electronic structure of the solvated benzene radical anion
Original language description
The benzene radical anion is a molecular ion pertinent to several organic reactions, including the Birch reduction of benzene in liquid ammonia. The species exhibits a dynamic Jahn–Teller effect due to its open-shell nature and undergoes pseudorotation of its geometry. Here, we characterize the complex electronic structure of this condensed-phase system based on ab initio molecular dynamics simulations and GW calculations of the benzene radical anion solvated in liquid ammonia. Using detailed analysis of the molecular and electronic structure, we find that the spatial character of the excess electron of the solvated radical anion follows the underlying Jahn–Teller distortions of the molecular geometry. We decompose the electronic density of states to isolate the contribution of the solute and to examine the response of the solvent to its presence. Our findings show the correspondence between instantaneous molecular structure and spin density, provide important insights into the electronic stability of the species, revealing that it is, indeed, a bound state in the condensed phase, and offer electronic densities of states that aid in the interpretation of experimental photoelectron spectra.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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