Author:
Choi Hyoju,Oh Young-Ho,Park Soojin,Lee Sung-Sik,Oh Han Bin,Lee Sungyul
Abstract
AbstractWe 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.
Funder
National Research Foundation, Korea
Publisher
Springer Science and Business Media LLC
Cited by
8 articles.
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