Design of the novel calix[n]BODIPY molecules (n = 4–8): TDDFT and AIM study

In this study, based on BODIPY molecule, new calix-like structures with significant electrical and optical properties were designed. These calix-like compounds containing BODIPY seems to be highly probable and appear to be thermodynamically stable. After structural optimization, absence of imaginary frequencies and the values of cohesive energies were studied which two important evidences about their stability were obtained. Decreasing the values of E_g and improvement of optical properties as the result of enlarging the oligomers size is considerable result. Between designed structures the calix[8]BODIPY is have smallest value of E_g and is more optically active molecule which has intense absorptions in visible region of light. Two separate computational methods were used to confirm the accuracy of the obtained data. Finally, it was shown that by increasing the number of BODIPY units in calix[n]BODIPY structure, the strength of hydrogen bond in the lower rims of it increase. Although the designed compounds have not yet been synthesized, they are highly probable due to the high stability of the compounds containing BODIPY and appear to be good synthetic chemical targets.