Exploring the excited-state dynamics of hydrocarbon radicals, biradicals, and carbenes using time-resolved photoelectron spectroscopy and field-induced surface hopping simulations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry A Année : 2019

Exploring the excited-state dynamics of hydrocarbon radicals, biradicals, and carbenes using time-resolved photoelectron spectroscopy and field-induced surface hopping simulations

Résumé

Reactive hydrocarbon molecules like radicals, biradicals, and carbenes are not only key players in combustion processes and interstellar and atmospheric chemistry but also important intermediates in organic synthesis. These systems typically possess many low-lying, strongly coupled electronic states. After light absorption, this leads to rich photodynamics characterized by a complex interplay of nuclear and electronic motion, which is still not comprehensively understood and not easy to investigate both experimentally and theoretically. In order to elucidate trends and contribute to a more general understanding, we here review our recent work on excited-state dynamics of open-shell hydrocarbon species using time-resolved photoelectron spectroscopy and field-induced surface hopping simulations and report new results on the excited-state dynamics of the tropyl and the 1-methylallyl radical. The different dynamics are compared, and the difficulties and future directions of time-resolved photoelectron spectroscopy and excited-state dynamics simulations of open-shell hydrocarbon molecules are discussed.
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Dates et versions

hal-02440330 , version 1 (15-01-2020)

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Anja Röder, Jens Petersen, Kevin Issler, Ingo Fischer, Roland Mitrić, et al.. Exploring the excited-state dynamics of hydrocarbon radicals, biradicals, and carbenes using time-resolved photoelectron spectroscopy and field-induced surface hopping simulations. Journal of Physical Chemistry A, 2019, 123 (50), pp.10643-10662. ⟨10.1021/acs.jpca.9b06346⟩. ⟨hal-02440330⟩
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