Two flexible Tröger's base ditopic receptors C4TB and C5TB incorporating monoaza crown ether were designed and synthesized for bisammonium ion complexation. A comprehensive study of host-guest interactions was established by (1)H NMR spectroscopy and DFT calculations. Bisammonium chloride (A1) with a shorter alkyl chain spacer showed the highest affinity for the receptors. M06-2X/cc-pVTZ calculations including the solvent effects on host-guest complexes were employed to explain and rationalize the experimental trends. The short N-H···O or N-H···N hydrogen-bond distances observed in the range of 1.71-1.98 Å indicate the existence of a strong charge assisted hydrogen bonding between the host and the guest. The unusual behaviour (higher binding constant) of A5 in (1)H NMR titration is traced to the conformational folding of the guest.
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