Ultrafast Dynamics of Nitro–Nitrite Rearrangement and Dissociation in Nitromethane Cation

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 126; no. 6; pp. 879 - 888
• Main Authors: Word, Mi’Kayla D, López Peña, Hugo A, Ampadu Boateng, Derrick, McPherson, Shane L, Gutsev, Gennady L, Gutsev, Lavrenty G, Lao, Ka Un, Tibbetts, Katharine Moore
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 17.02.2022
• Subjects: A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

We report new insights into the ultrafast rearrangement and dissociation dynamics of nitromethane cation (NM+) using pump–probe measurements, electronic structure calculations, and ab initio molecular dynamics simulations. The “roaming” nitro–nitrite rearrangement (NNR) pathway involving large-ampli...