Abstract
Exploring the structures, electronic and optical properties of the calix[8]BODIPY and other similar structures is subject of this research. As the result no imaginary frequency and high cohesive energies per atoms was found for these designed structures. As the result of -H or -F abstraction from the upper part of calix[8]BODIPY, narrowing of the Eg was observed. Significant enhancements of the intensity of absorption (epsilon) in visible region was seen as the result of individual H or F atoms separation or both of them from the calix[8]BODIPY molecule. Improvement of absorption intensity and the red-shifting in their absorption wavelength was seen in presence of water as solvent. Finally the strong hydrogen bonding in lower part of the calix like molecules was confirmed by AIM calculations.
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