Table 3 Experimental CCSs and relative intensities of two bands in CCS distributions of M(DB24C8) (M = Ca2+, Na+, Ag+, K+, Rb+, Cs+) at \(T_{\mathrm{BG}} = 86~\text{K}\), and theoretical CCSs and relative Gibbs energies at \(T_{\mathrm{BG}} = 86~\text{K}\) (\(\Delta G_{86}\)) of the most stable closed and open conformers
From: Cryogenic ion mobility-mass spectrometry for the study of conformations of host-guest complexes
Complex | Experiment | Theory | |||
|---|---|---|---|---|---|
CCS / Å2 | Relative intensity | CCS / Å2 | Conformer | \(\Delta G_{86}\) / kJ mol−1 | |
Ca2+(DB24C8) | 176.4 ± 0.7 | 0.12 ± 0.06 | 179.4 ± 1.1 | Closed | 10.6 |
183.0 ± 0.2 | 1.0 | 183.9 ± 1.2 | Open | 0.0 | |
Na+(DB24C8) | 164.4 ± 0.3 | 0.25 ± 0.06 | 161.0 ± 0.8 | Closed | 6.2 |
172.0 ± 0.5 | 1.0 | 169.4 ± 0.7 | Open | 0.0 | |
Ag+(DB24C8) | 165.2 ± 0.5 | 0.46 ± 0.08 | 162.8 ± 0.7 | Closed | 2.9 |
172.9 ± 0.7 | 1.0 | 171.8 ± 0.9 | Open | 0.0 | |
K+(DB24C8) | 167.5 ± 0.6 | 1.0 | 164.0 ± 0.7 | Closed | 0.0 |
177.5 ± 0.7 | 0.70 ± 0.07 | 174.3 ± 1.0 | Open | 1.2 | |
Rb+(DB24C8) | 167.8 ± 0.5 | 0.84 ± 0.10 | 165.7 ± 0.8 | Closed | 1.9 |
177.0 ± 0.6 | 1.0 | 176.9 ± 0.9 | Open | 0.0 | |
Cs+(DB24C8) | 169.6 ± 0.3 | 0.68 ± 0.16 | 166.5 ± 0.8 | Closed | 5.3 |
181.9 ± 0.2 | 1.0 | 180.2 ± 0.9 | Open | 0.0 | |