title: Ultrafast coherent oscillations reveal a reactive mode in the ring-opening reaction of fulgides.
abstract: The ultrafast ring-opening reaction of photochromic fulgides proceeds via conical intersections to the ground state isomers involving activation barriers in the excited state. The coherent oscillations observed in the femtosecond transient absorption signal of a methyl-substituted indolylfulgide were analysed in the framework of vibrational wavepackets to expose a dominant low-frequency mode at ∼80 cm(-1). The quantum chemical calculations in the relaxed excited state geometry of this fulgide revealed that the experimentally observed vibrational normal mode has a dominant contribution to the relevant ring-opening reactive coordinate.
authors.affiliation: Institute of Physical and Theoretical Chemistry, Goethe University, Max-von-Laue-Str. 7, 60438 Frankfurt/Main, Germany. braun@theochem.uni-frankfurt.de.
authors.forename: C
authors.initials: C
authors.lastname: Slavov
authors.forename: N
authors.initials: N
authors.lastname: Bellakbil
authors.forename: J
authors.initials: J
authors.lastname: Wahl
authors.forename: K
authors.initials: K
authors.lastname: Mayer
authors.forename: K
authors.initials: K
authors.lastname: Rück-Braun
authors.forename: I
authors.initials: I
authors.lastname: Burghardt
authors.forename: J
authors.initials: J
authors.lastname: Wachtveitl
authors.forename: M
authors.initials: M
authors.lastname: Braun
mesh_terms: D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D007211:Indoles / Q000737:chemistry; D007536:Isomerism; D008027:Light; D008745:Methylation; D008958:Models, Molecular; D011789:Quantum Theory; D013387:Succinic Anhydrides / Q000737:chemistry*; D013997:Time Factors
chemical_list: D006841:Hydrocarbons, Aromatic; D007211:Indoles; D013387:Succinic Anhydrides