The data of the article “Study on the Photoinduced Isomerization Mechanism of Isatin N2-diphenylhydrazones Molecular Switch”

This dataset mainly includes relevant simulation data of the photo-induced isomerization mechanism of a new molecular switches named isatin N2-diphenylhydrazones. The article adopts a semi empirical OM2/MRCI based trajectory surface hopping dynamics method to systematically study a photo induced isomerization mechanism based on the E-Z isomerization process of this newly designed molecular switch. In the research, the optimized configuration and the average lifetime of the first excited S1 state based on the semi-empirical OM2/MRCI method of molecular switch were first obtained. Then the non-adiabatic surface hopping dynamics of the E-Z isomerization for the molecular switch were implied. The calculation of nonadiabatic dynamics and fluorescence radiation spectrum were all performed with the development version of MNDO99 program. The active space (AS) including 14 electrons in 13 orbitals and it has been proved that can lead energy convergent very well. The time step was set to 0.1 fs for the nuclear motion in this work, and the propagation of electronic was 100 times smaller compare with nuclear motion. Molecular dynamics simulation of a total 306 trajectories are extracted from the Wigner distribution function. Starting from Franck-Condon section of the S1 state, the surface hopping dynamics of the trajectories are carried out for 500 fs. Two different isomerization mechanisms of the molecular switch were identified. In addition to the traditional molecular switch isomerization mechanism revolving around the C=N bond , a new isomerization mechanism has been elucidated - the face-to-face twisting of the molecular switch rotor part At the end, the time-resolved fluorescence radiation spectrum was explored and the existence of "dark states" was proposed, also the possible explanations for the existence of "dark states" were provided. This dataset is divided into the following 5 files. File 1 mainly contains six images: the E-Z isomerization mechanism schematic diagram of a novel molecular switch (mechanism.pdf), the Optimization of the optimal configuration of the first excited state S1 under the semi-empirical OM2/MRCI method of molecular switch(S1 structure.pdf), and the average occupancy of electrons in the ground state S0 and the first excited state S1 over time(average lifitime.pdf), Trend chart of bond length changes during the isomerization process of molecular switch(bondlengthes.pdf), The changing trend of dihedral angle during the isomerization process of molecular switch(dihedrals.pdf), Time-dependent fluorescence emission spectra of excited state dynamics(fluorescence radiation spectrum.pdf). File 2 mainly contains the simulation data of the optimal configuration diagram of S0 for the optimal ground state reactants of E and Z structures (E-S0 structure. dat, Z_S0 structure. dat), named the data in Figure 1 of this article The optimization of the optimal configuration of the first excited state S1(E_S1 structure.dat), namely the data in Figure 2 of this article. The file is opened using UltrEdit software. File 3 contains the simulation file The average occupancy of electrons in the ground state S0 and the first excited state S1 over time(avaerage.opj), namely the data in Figure 3 of this article. The file is opened using Origin software. File 4 provides simulation data of the two isomerization mechanisms (bondstrengths. opj, dihedrales. opj), named the data in Figure 4 and Figure 5 of this article. The file is also open using Origin software. File 5 presents the simulation data of time-dependent fluorescence emission spectra of excited state dynamics(fluorescence emission spectra.fig), namely the data in Figure 6 of this article. The file is opened using Matlab software.