Laboratory of Reaction Dynamics

Conformer separation of flexible molecules by cryogenic ion mobility-mass spectrometry

We performed cryogenic ion mobility-mass spectrometry to study dibenzo-crown-ether complexes with Na+ and K+ ions. Two bands were observed in distributions of collision cross section (CCS) of Na+ complexes. On the other hand, K+(dibenzo-30-crown-10) complex showed only one band. By comparing the experimental and theoretical CCSs of candidate structures, the two sets of conformers in Na+ complexes were assigned to open and closed forms in which benzene–benzene distances were long and short, respectively. For K+(dibenzo-30-crown-10), the one set of conformers was assigned to the closed forms.

Figure. Structures of K+(dibenzo-24-crown-8) complexes. These conformers are observed by cryogenic ion mobility-mass spectrometry.
Figure. Structures of K+(dibenzo-24-crown-8) complexes. These conformers are observed by cryogenic ion mobility-mass spectrometry.

  1. Keijiro Ohshimo, Xi He, Ryosuke Ito, and Fuminori Misaizu,
    "Conformer Separation of Dibenzo-Crown-Ether Complexes with Na+ and K+ Ions Studied by Cryogenic Ion Mobility-Mass Spectrometry"
    J. Phys. Chem. A, 2021, 125, 3718-3725.
    DOI: 10.1021/acs.jpca.1c02300
  2. Sota Tainaka, Tomoyuki Ujihira, Mayuko Kubo, Motoki Kida, Daisuke Shimoyama, Satoru Muramatsu, Manabu Abe, Takeharu Haino, Takayuki Ebata, Fuminori Misaizu, Keijiro Ohshimo, and Yoshiya Inokuchi,
    "Conformation of K+(Crown Ether) Complexes Revealed by Ion Mobility-Mass Spectrometry and Ultraviolet Spectroscopy"
    J. Phys. Chem. A, 2020, 124, 9980-9990.
    DOI: 10.1021/acs.jpca.0c09068
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