Examinando por Autor "Ensuncho, Adolfo"

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    Elucidating the N−N and C−N Bond-breaking Mechanism in the Photoinduced Formation of Nitrile Imine
    (John Wiley and Sons Inc, 2023-06) Guerra, Cristian; Ayarde-Henríquez, Leandro; Rodríguez-Núñez, Yeray A.; Ensuncho, Adolfo; Chamorro, Eduardo
    In this study, we revealed the significance of chemical bonding for the photochemically induced mechanism of 2-phenyl tetrazole derivatives generating nitrile imines. The correlated electron localization function shows that the formation of imine nitrile involves two key bond events: (i) the heterolytic C−N breakage taking place in the T1 state and (ii) the homolytic N−N rupture occurring in the T2 excited state. In particular, a cation-radical specie results from the C−N cleavage, whereas the N−N rupture creates a biradical resonant form of imine nitrile. Additionally, we noticed that the substantial pair delocalization of the C−C-N bonded structure could play a significant role in the conversion of the biradical imine nitrile into both the propargylic and allenic forms via the T1→S0 deactivation. © 2023 The Authors. ChemPhysChem published by Wiley-VCH GmbH.