Studying the Dielectric Properties of the Curcubituril Cavity on the Basis of the Solvatochromic Effect of Styryl Dye upon the Formation of an Inclusion Complex

Structure Visualization of 4-DASPI–Cucurbituril Supramolecular Complex to Predict the Solvatochromic Shift of Absorption Spectrum

“…Similar to the dyes mentioned in [4], the 4-DASPI chromophore (Figure 2) has a positively charged nitrogen atom that prefers to localize around the cucurbituril portals. Figure 3 shows the cavitand with the van der Waals radii of its constituent atoms.…”

“…The results of experiments on the formation of supramolecular complexes of cucurbit [7]uril [5][6] (short designation CB [7]) with three types of the dyes that have the same chromophore but different lengths of the ammoniumalkyl substituent (a group of atoms attached to the chromophore) are presented in [4]. It is demonstrated that the length of the substituent influences the length of the solvatochromic shift.…”

“…The structure and formation energy of the inclusion complexes of cucurbit [6]uril (short designation CB [6]) and cucurbit [7]uril (Figure 1) with the dy e 4-DASPI [7] are investigated in this study (the corresponding complexes are commonly denoted as 4-DASPI@CB[6] and 4-DASPI@CB [7], respectively). In our recent work [4], the dye size was varied while the cavitand was the same. Here, we investigate the complexes of the 4-DASPI with cavitands that have different diameter and the same length.…”