Geometry molecular optimization and quantum chemical simulations of absorption spectra for newly synthesized poly-N-vinylcarbazole derivatives were performed using a semi-empirical approach. The studied polymers were modified by changing the positions of the carbazole group with respect to the polymer backbone. The absorption spectra were calculated for different numbers of PNVK monomers. A sufficient agreement between the calculated and experimentally measured spectra was observed. A change of the red shift absorption with respect to the blue shift was observed for cases when the number of monomers was higher than 4. The theoretical simulations indicate that this behavior is a consequence of the specific molecular structure of the considered molecules. The results demonstrate the potential of combined simulation and experimental studies in materials engineering and searching of new electro-luminescent materials.
- Absorption spectra
- Vinylcarbazole derivatives