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Unveiling host–guest–solvent interactions in solution by identifying highly unstable host–guest configurations in thermal non-equilibrium gas phase
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Unveiling host–guest–solvent interactions in solution by identifying highly unstable host–guest configurations in thermal non-equilibrium gas phase
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Journal Article
Unveiling host–guest–solvent interactions in solution by identifying highly unstable host–guest configurations in thermal non-equilibrium gas phase
2022
Overview
We propose a novel scheme of examining the host–guest–solvent interactions in solution from their gas phase structures. By adopting the permethylated β-cyclodextrin (perm β-CD)–protonated L-Lysine non-covalent complex as a prototypical system, we present the infrared multiple photon dissociation (IRMPD) spectrum of the
gas phase
complex produced by electrospray ionization technique. In order to elucidate the structure of perm β-CD)/LysH
+
complex in the gas phase, we carry out quantum chemical calculations to assign the two strong peaks at 3,340 and 3,560 cm
−1
in the IRMPD spectrum, finding that the carboxyl forms loose hydrogen bonding with the perm β-CD, whereas the ammonium group of L-Lysine is away from the perm β-CD unit. By simulating the structures of perm β-CD/H
+
/L-Lysine complex
in solution
using the supramolecule/continuum model, we find that the extremely unstable gas phase structure corresponds to the most stable conformer in solution.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
Subject
