Calix-like molecules with outstanding optical properties designed based on the Aza- BODIPY molecule: a DFT study

Using aza-BODIPY chromophores, structurally and thermodynamically stable calix-like oligomers have been designed and studied. By performing optimization calculations, it was found that firstly, all the structures do not have imaginary frequency; secondly, they have high cohesive energy, which is a proof of the stability of the structures. In order to achieve the materials with enhanced color and improved optical properties, the H and F atoms from the upper edge of the calix structures was removed and the resonance of system was enlarge to decrease the E _g of the systems. By removing the H and F atoms from the upper edge of calix molecules, the maximum of absorption peaks were transferred to the visible area, and the intensity of light-color properties in the structures were greatly increased. Especially since the size of the calixes increases, the optical properties are enhanced; So that the most absorption is related to calixes 6, 7, 8 and 9. The calix[8] -aza-BODIPY(with removed H atom from each unit CH ₂ ) oligomer was detected as the most colored molecule with absorption coefficient ε = 300,000, f= 2.0459, λ = 441.03.