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

0532111 - ÚOCHB 2021 RIV US eng J - Journal Article
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
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : benzene radical anion * ab initio molecular dynamics * liquid ammonia
OECD category: Physical chemistry
Impact factor: 6.475, year: 2020
Method of publishing: Limited access
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.
Permanent Link: http://hdl.handle.net/11104/0310710