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Ultrafast Dynamics of UV-Excited Imidazole

Abstract : The ultrafast dynamics of UV-excited imidazole in the gas phase is investigated by theoretical nonadiabatic dynamics simulations and experimental time-resolved photoelectron spectroscopy. The results show that different electronic excited-state relaxation mechanisms occur, depending on the pump wavelength. When imidazole is excited at 239.6 nm, deactivation through the NH-dissociation conical intersection is observed on the sub-50 fs timescale. After 200.8 nm excitation, competition between NH-dissociation and NH-puckering conical intersections is observed. The NH-dissociation to NH-puckering branching ratio is predicted to be 21:4, and the total relaxation time is elongated by a factor of eight. A procedure for simulation of photoelectron spectra based on dynamics results is developed and employed to assign different features in the experimental spectra.
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Submitted on : Monday, December 12, 2016 - 6:50:16 PM
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Rachel Crespo-Otero, Mario Barbatti, Hui Yu, Nicholas L. Evans, Susanne Ullrich. Ultrafast Dynamics of UV-Excited Imidazole. ChemPhysChem, Wiley-VCH Verlag, 2011, 12 (17), pp.3365--3375. ⟨10.1002/cphc.201100453⟩. ⟨hal-01415197⟩

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