Data supporting "A Molecular Movie of Ultrafast Singlet Fission "
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This data set contains all data underlying the figures in the main text and supporting information.
The information on how the data was acquired and processed is detailed in the open access manuscript + SI which has been deposited in this repository ("A Molecular Movie of Singlet Fission") and is also available open-access via the publisher Nature Communications under the same title.
Main Figures: Figure 1 - Transient absorption data on DP-Mes and transient cuts Figure 2 - Fourier transform power map of the data in Figure 1 as well as complementary Raman spectra for comparison Figure 3 - Comparison of directly generated and 'transferred' vibrational coherence spectrum Figure 4 - Theoretical modelling of the collective vibrational coherences separated according to symmetry groups. The data was converted into a quasi-resonance Raman spectrum and compared to the data in Figure 3. Figure 5 - Extracted structural parameters (bond length and dihedral angle) as function of time as well as the correlation of the displacement coherences for tuning and coupling modes are shown.
SI Figures: Figure S6 - contains the Fourier amplitude spectrum of the tuning modes retrieved from theory (not resonance Raman) Figure S7 - provides the maximum displacement amplitudes as a function of frequency for the B1 coupling modes Figure S8 - displays the S1 decay dynamics from theory as a function of modifying the coupling modes as well as the extraced exponential decay dynamics. Figure S9 - contains the transient absorption spectrum of DP-Mes (a) compared to TIPS-pentacene (b) as well as a comparison of the direct and transferred coherence properties of DP-Mes (c) and TIPS-pentacene (d). The transferred spectrum of TIPS is compared to the transferred and direct spectrum of DP-Mes in e Figure S10 - Full time evolution from theory of the S1 and 1TT population dynamics (a), central dimer bond length (b) and dihedral angle (c) Figure S11 - Temperature Dependence of transient absorption measurements in DP-Mes at 295 K (a) and 5 K (b). The dynamics for S1 (c) and 1TT (d) as a function of temperature are also give.n
Video: The video is a smoothed representation of the time-dependent structure extracted from theory. all structures are saved after each other in the conventional xyz file format. These are best opened with a molecular editor such as Avogadro or VMD.