Photodissociation dynamics of Cyclopropenylidene, c-C3H2

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Journal titleChemistry: A European Journal
Pages1448614495; # of pages: 10
SubjectChemical reactions; Electronic states; Life cycle; Molecular dynamics; Molecules; Organic compounds; Phase interfaces; Photodissociation; Photoelectron spectroscopy; Pyrolysis; Reaction kinetics; Ab initio molecular dynamics; Flash pyrolysis; Gas-phase reactions; Non-adiabatic process
AbstractIn this joint experimental and theoretical study we characterize the complete dynamical "life cycle" associated with the photoexcitation of the singlet carbene cyclopropenylidene to the lowest lying optically bright excited electronic state: from the initial creation of an excited-state wavepacket to the ultimate fragmentation of the molecule on the vibrationally hot ground electronic state. Cyclopropenylidene is prepared in this work using an improved synthetic pathway for the preparation of the precursor quadricyclane, thereby greatly simplifying the assignment of the molecular origin of the measured photofragments. The excitation process and subsequent non-adiabatic dynamics have been previously investigated employing time-resolved photoelectron spectroscopy and are now complemented with high-level ab initio trajectory simulations that elucidate the specific vibronic relaxation pathways. Lastly, the fragmentation channels accessed by the molecule following internal conversion are probed using velocity map imaging (VMI) so that the identity of the fragmentation products and their corresponding energy distributions can be definitively assigned.
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AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number21276918
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Record identifiere42323d4-b3b8-4df9-b943-ea87f87ffa38
Record created2015-11-10
Record modified2016-05-09
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