Abstract
A family of dibenzodiaza-crown ether macrocyclic host molecules with naphthalene arms (Ln=L1-L4) were synthesized and characterized using IR, fluorescence (FL),1H, 13C NMR spectroscopy, elemental microanalysis, and mass spectrometry. The FL binding constant (KBH) measurements represented prominent selective supramolecular interactions for Ln (host) towards C60 (guest). The comparison of KBH values for (Ln=L1-L4) with C60 was executed, employing DFT calculations using the B97-D3 functional and 6-31G* basis set. These calculations unveiled excellent compatibility between the theoretical and experimental results of the binding constants, wherein the highest supramolecular interaction of L3 with C60 was explained in terms of better structural adjustment and more convenient electronic properties of the naphthalene pendant arms.
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