O1 -

Validation of the theoretical framework through the comparison with different experimental results; (Done in 2017)

O2 -

Searching for different ligand structures in order to get high efficient and well-controlled "Low-spin" and "High-spin" transitions; (Done in 2018)

O3 -

Chemical synthesis as well as structural and dynamical characterization of the designed molecular complexes;

M01 -

Computing the vertical excitation energies and the theoretical UV absorption spectra for the azopyridine functionalized square planar Ni-tetrakis(pentafluorophenyl)-porphyrin (Ni-TPP) complex with five-coordinate metal considering both the "low" and "high" spin configurations as well as searching for the ISC point and computing the spin-orbit couplings; (Done in 2017)

M02 -

Computing the vertical excitation energies and the theoretical UV absorption spectra for the biazopyridine functionalized square planar Ni-tetrakis(pentafluorophenyl)-porphyrin (Ni-TPP) complex with six-coordinate metal considering both the "low" and "high" spin configurations as well as searching for the ISC point and computing the spin-orbit couplings; (Started in 2017 - Finished in 2018)

M03 -

Drawing conclusions about the basic mechanism and the role of different molecular excited states in light-driven coordination induced spin state switch as well as project dissemination; (Started in 2017 - Finished in 2018)

M04 -

Computing the vertical excitation energies and the theoretical UV absorption spectra for different hypothetically assembled macrocycles with well-chosen molecular fragments, considering at least 5-6 possible candidates; (Done in 2018)

M05 -

Searching for the intersystem crossing point and computing the spin-orbit coupling in case of previously studied macrocycles as well as planning the macrocycle synthesis for the most promising spin crossover complexes; (Done in 2018)

M06 -

Drawing general conclusions about the spin crossover performance of different macrocycles with respect of the used molecular fragments; (Done in 2018)

M07 -

Continuing the chemical synthesis in case of the most performant spin crossover complexes and characterize them using UV-Vis, fluorescence, transient absorption and Raman spectroscopy techniques;

M08 -

Structural characterization the metal-coordinated macrocycles and embedding them in sulfonated coordination polymer networks;