ABSTRACT Using aza-BODIPY chromophores 3–9 of aza-BODIPY units calix-like oligomers have been designed and studied structurally and thermodynamically. By performing optimisation calculations, it was found that firstly, all the structures are without imaginary frequency; secondly, they have high cohesive energy, which is proof of the stability of the structures. The highest amount of stability of the structures related to oligomer calix[9]-aza-BODIPY was determined by the cohesive energy about three times more than calix[8]-aza-BODIPY. To achieve the oligomers with higher colour intensity and improved optical and electrical properties, the H and F atoms from the upper edge of the calix structures were removed. It enlarges the resonance of the system and decreases the Eg of the systems. By removing the H and F atoms from the Calix molecules, the maximum absorption peaks were transferred to the visible area, and the intensity of light-colour properties in the structures was greatly increased. So, by increasing the size of the calixes, the optical properties are enhanced. Since it causes the most absorption for calixes 6, 7, 8 and 9 and the calix[8] -aza-BODIPY oligomer is detected as the most coloured molecule.
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