The photophysical properties and the organic synthesis using effective palladium‐catalyzed Suzuki coupling reactions from a series of carbazole derivatives are described and the relationships of the donor and acceptor groups are also investigated. The purification of the materials and its applications along with the corresponding photo‐physical characterizations were presented. With the advantages gained from 2D‐COSY spectra, which provide more correlated information between immediate atoms than 1H‐NMR spectra and a series of further investigations were undertaken including powder X‐ray diffraction analysis, Infrared and Raman spectroscopy, constructing the composition conformation and chemical structure of the materials is more easily to achieve. Additionally, the optimized structure of the minimized energy geometries and spatial distributions of carbazole derivatives was calculated using density functional theory (DFT), new materials can be developed and designed selectively based on the method proposed in this work.