Structure determination of the tetracene dimer in helium nanodroplets using femtosecond strong-field ionization

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Dimers of tetracene molecules are formed inside helium nanodroplets and identified through covariance analysis of the emission directions of kinetic tetracene cations stemming from femtosecond laser-induced Coulomb explosion. Next, the dimers are aligned in either one or three dimensions under field-free conditions by a nonresonant, moderately intense laser pulse. The experimental angular covariance maps of the tetracene ions are compared to calculated covariance maps for seven different dimer conformations and found to be consistent with four of these. Additional measurements of the alignment-dependent strong-field ionization yield of the dimer narrow the possible conformations down to either a slipped-parallel or parallel-slightly rotated structure. According to our quantum chemistry calculations, these are the two most stable gas-phase conformations of the dimer and one of them is favorable for singlet fission.

OriginalsprogEngelsk
Artikelnummer044301
TidsskriftStructural Dynamics
Vol/bind6
Nummer4
Sider (fra-til)1-12
Antal sider12
ISSN2329-7778
DOI
StatusUdgivet - jul. 2019

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