2026-06-01T06:01:18Zhttps://riuma.uma.es/rest/oai/request

oai:riuma.uma.es:10630/393212026-02-03T11:05:40Zcom_10630_2254col_10630_37953

Nitranion as intermediate in the decomposition of azides electrocatalytically synthesized. A CASSCF and CASPT2 study Soto-Martín, Juan Química física Azidas Catálisis In this work, we propose that nitranion (nitrene negatively charged) is an intermediate in the decomposition of azides electrocatalytically synthesized. This assertion is based on CASSCF and CASPT2 calculations, which show that (1) the radical anion of (1-azidovinyl)benzene is energetically most stable than its neutral partner [13 kcal/mol]; (2) the azidic radical anion decomposes into nitranion and molecular nitrogen after surmounting a very low barrier [4 kcal/mol]. 2025-07-14T10:50:16Z 2025-07-14T10:50:16Z 2025 journal article Juan Soto, Nitranion as intermediate in the decomposition of azides electrocatalytically synthesized. A CASSCF and CASPT2 study, Chemical Physics Letters, Volume 877, 2025, 142281, ISSN 0009-2614, https://doi.org/10.1016/j.cplett.2025.142281. (https://www.sciencedirect.com/science/article/pii/S000926142500421X) https://hdl.handle.net/10630/39321 10.1016/j.cplett.2025.142281 eng http://creativecommons.org/licenses/by-nc-nd/4.0/ open access Attribution-NonCommercial-NoDerivatives 4.0 Internacional ELSEVIER