Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key

0532111 - ÚOCHB 2021 RIV US eng J - Článek v odborném periodiku
Březina, Kryštof - Jungwirth, Pavel - Maršálek, O.
Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key.
Journal of Physical Chemistry Letters. Roč. 11, č. 15 (2020), s. 6032-6038. ISSN 1948-7185
Grant CEP: GA MŠMT(CZ) EF16_019/0000729
Institucionální podpora: RVO:61388963
Klíčová slova: benzene radical anion * ab initio molecular dynamics * liquid ammonia
Obor OECD: Physical chemistry
Impakt faktor: 6.475, rok: 2020
Způsob publikování: Omezený přístup
https://pubs.acs.org/doi/10.1021/acs.jpclett.0c01505

We approach the system of solvated benzene radical anion by ab initio molecular dynamics in bulk liquid ammonia and highlight the key role of solvation
by demonstrating that the species exhibits stability in solution, consistent with experimental observations.
Trvalý link: http://hdl.handle.net/11104/0310710