Figure 10
From: Cryogenic ion mobility-mass spectrometry for the study of conformations of host-guest complexes
Most stable open and closed conformers of (a) Na+(DB24C8), (b) Ca2+(DB24C8), (c) Ag+(DB24C8), (d) K+(DB24C8), and (e) Cs+(DB24C8). Relative Gibbs energies between the two conformers at \(T_{\mathrm{BG}} = 86~\text{K}\) are also shown. Calculations were performed at the M05-2X/6-311++G(d,p) level with the modified effective core potential LanL2DZ for Ag atom, and Stuttgart RLC ECP for Cs atom