A new descriptor tool enabling to qualitatively identify excited-state potential energy regions with high decay probability is here disclosed and applied to analyze a photoinduced ring-opening reaction already well characterized from the experimental and theoretical point of view. The analysis based on such descriptor allows one to highlight a high probability of excited-state deactivation within the Franck–Condon region, in agreement with experiments, and to qualitatively indentify the main mechanisms providing efficient pathways of photoreactivity.
A qualitative model to identify non-radiative decay channels: the spiropyran as case study / Savarese, Marika; Raucci, Umberto; Netti, PAOLO ANTONIO; Adamo, Carlo; Rega, Nadia; Ciofini, Ilaria. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - 135:9(2016), p. 211. [10.1007/s00214-016-1966-x]
A qualitative model to identify non-radiative decay channels: the spiropyran as case study
SAVARESE, MARIKA;RAUCCI, UMBERTO;NETTI, PAOLO ANTONIO;REGA, NADIA
;
2016
Abstract
A new descriptor tool enabling to qualitatively identify excited-state potential energy regions with high decay probability is here disclosed and applied to analyze a photoinduced ring-opening reaction already well characterized from the experimental and theoretical point of view. The analysis based on such descriptor allows one to highlight a high probability of excited-state deactivation within the Franck–Condon region, in agreement with experiments, and to qualitatively indentify the main mechanisms providing efficient pathways of photoreactivity.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
