Supplementary Information s83

Supplementary information

Binding Modes of Cucurbit[6]uril and Cucurbit[7]uril with a series of bis-pyridinium compounds

Suhang He, Chan Zhou, Haibo Zhang*and Xiaohai Zhou*

*College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, People’s Republic of China.

Corresponding author:

E-mail: (Haibo Zhang)

E-mail: zxh7954@hotmail (Xiaohai Zhou)

Fax: (+) 86-027-87218534;

Tel: 86-027-87218534;

Figure S1. 1H-NMR spectra of (a)HBPB-6, (b)HBPB-8 and (c)HBPB-10.

Figure S2. 1H NMR spectra (300 MHz, 0.2 M NaCl-D2O) of HBPB-6 in the absence (bottom) and in the presence of 0.6 equiv, 1.2 equiv, 1.6 equiv and 2.2 equiv of CB[6].

Figure S3 Two Binding Modes of HBPB -6 and CB[6] Host.

Figure S4. 1H NMR spectra (300 MHz, 0.2 M NaCl-D2O) of HBPB-8 in the absence (bottom) and in the presence of 0.6 equiv, 1.2 equiv, 1.6 equiv and 2.2 equiv of CB[6].

Figure S5 The Mode of Binding Interaction between HBPB-8 and the CB[6] Host.

Figure S6. 1H NMR spectra (300 MHz, D2O) of HBPB-6 in the absence (bottom) and in the presence of 0.6 equiv, 1.2 equiv, 1.6 equiv and 2.2 equiv of CB[7].

Figure S7. The Mode of Binding Interaction between HBPB-6 and the CB[7] Host.

Figure S8. IR of (A) The guest molecule HBPB-8 (B) the host molecule CB[6] (C) the pseudorotaxane HBPB-8@CB[6].

Figure S9. ESI-MS of pseudorotaxane HBPB-8@CB[6]. The main peak at m/z 774.8 corresponds to the whole pseudorotaxane with two positive charges.

Figure S10. The crystal packing of pseudorotaxane (HBPB-8@CB[6]).

Figure S11. The TGA curve of the pseudorotaxane HBPB-8@CB[6] in N2 atmosphere.

Figure S12. 1H NMR spectra (300 MHz, D2O) of HBPB-8 in the absence (bottom) and in the presence of 0.6 equiv, 1.2 equiv, 1.6 equiv and 2.2 equiv of CB[7].

Figure S13 The Mode of Binding Interaction between HBPB-8 and the CB[7] Host.

Figure S14. 1H NMR spectra (300 MHz, D2O) of HBPB-10 in the absence (bottom) and in the presence of 0.6 equiv, 1.2 equiv, 1.6 equiv，2.2 equiv ，3.5 equiv，4.5 equiv and 5.5 equiv of CB[7].

Figure S15. The Mode of Binding Interaction between HBPB-10 and the CB[7] with the larger host ratio.

Figure S16. Non-linear least squares fitting of ∆ with the concentration of CB[7] using the chemical shifts of the H(1). P1 and P2 represent ∆11(ppm) and k11(mM-1) respectively.

Figure S17. ESI-MS of [3]pseudorotaxane with the mole ratio of CB[6]:CB[7]:HBPB-8 is 2:1:1 in 1:1 formic acid/water. The peak at m/z 1355.9 corresponds to the [3]pseudorotaxane with two positive charges.