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- W4306293842 abstract "• A new family of dibenzodiaza-crowns ligands appended with naphthalene moiety is designed and synthesized. • The calculated and experimental K FL values for the L n /C 60 dyads are compared with their parent macrocycles and their dinaphthodiaza-crowns homologs. • -The results revealed that the naphthalene groups are more efficient as a part of the macrocycle than the side arm. • Their supramolecular interactions of L n /C 60 dyads are evaluated by DFT-B97D3 calculation. • The comparison of the experimental measurements with these calculations indicated good agreements of thermodynamic results in the gas phase and solution. A family of dibenzodiaza-crown ether macrocyclic host molecules with naphthalene arms ( L n = L 1 - L 4 ) were synthesized and characterized using IR, fluorescence (FL), 1 H, 13 C NMR spectroscopy, elemental microanalysis, and mass spectrometry. The FL binding constant ( K BH ) measurements represented prominent selective supramolecular interactions for L n (host) towards C 60 (guest). The comparison of K BH values for ( L n = L 1 - L 4 ) with C 60 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 L 3 with C 60 was explained in terms of better structural adjustment and more convenient electronic properties of the naphthalene pendant arms." @default.
- W4306293842 created "2022-10-15" @default.
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- W4306293842 date "2023-02-01" @default.
- W4306293842 modified "2023-09-24" @default.
- W4306293842 title "Comparative DFT-D3 assessment of fluorogenic supramolecular interaction of naphthalene moiety location on new dibenzodiaza-crown ether macrocycles with C60" @default.
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- W4306293842 doi "https://doi.org/10.1016/j.molstruc.2022.134343" @default.
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