Experimental and theoretical optical characterization of a relatively simple organic molecule incorporating biphenyl, methacrylate, trimethylsilyl acetylene, and liquid crystal

This research focuses on the characterization of a simple organic molecule incorporating biphenyl, methacrylate, trimethylsilyl acetylene, and liquid crystal compounds. Extensive analysis of the molecule's physical and optical properties, including refractive index, extinction coefficient, dielectric constant, and conductivity, was conducted. Complementary TD-DFT computations validated the experimental findings. The molecule exhibited intriguing behavior in terms of extinction coefficient and refractive index, showing an initial increase followed by a decrease with increasing photon energy. CASTEP/DFT simulations confirmed these results. The molecule demonstrated surfactant properties, indicated by its increasing dielectric constant and optical conductivity, suggesting enhanced charge transfer and energy storage potential. Additionally, the study investigated the impact of flexible spacer length on organic compounds, revealing that shorter spacers improve refractive index, extinction coefficient, and optical conductivity, indicating enhanced light absorption and bending capabilities. The observed differences in optical values between compounds with different spacer lengths can be attributed to factors such as molecular packing, dipole moment, molecular orientation, and light interactions. Furthermore, the removal of the TMS group from the main compound impacted the optical properties by influencing molecular arrangement, electronic states, and energy levels. These findings provide valuable insights for the design of materials with tailored optical properties.