RT Journal Article
T1 Nitranion as intermediate in the decomposition of azides electrocatalytically synthesized. A CASSCF and CASPT2 study
A1 Soto-Martín, Juan
K1 Química física
K1 Azidas
K1 Catálisis
AB 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].
PB ELSEVIER
YR 2025
FD 2025
LK https://hdl.handle.net/10630/39321
UL https://hdl.handle.net/10630/39321
LA eng
NO 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)
NO Funding for open access charge: Universidad de Málaga / CBUA
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 19 ene 2026