title: From Planar to Cage in 15 Easy Steps: Resolving the C60H21F9(-) → C60(-) Transformation by Ion Mobility Mass Spectrometry.
abstract: A combination of mass spectrometry, collision-induced dissociation, ion mobility mass spectrometry (IM-MS), and density functional theory (DFT) has been used to study the evolution of anionic species generated by laser-desorption of the near-planar, fluorinated polycyclic aromatic hydrocarbon (PAH), C60H21F9 (s). The dominant decay process for isolated, thermally activated C60H21F9(-) species comprises a sequence of multiple regioselective cyclodehydrofluorination and cyclodehydrogenation reactions (eliminating HF and H2, respectively, while forming additional pentagons and/or hexagons). The DFT calculations allow us to set narrow bounds on the structures of the resulting fragment ions by fitting structural models to experimentally determined collision cross sections. These show that the transformation of the precursor anion proceeds via a series of intermediate structures characterized by increasing curvature, ultimately leading to the closed-shell fullerene cage C60(-) as preprogrammed by the precursor structure.
authors: Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
authors: Jean-François
authors: JF
authors: Greisch
authors: Institut für Organische Chemie, University Erlangen-Nürnberg , Henkestrasse 42, 91054 Erlangen, Germany.
authors: Konstantin Yu
authors: KY
authors: Amsharov
authors: Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) , Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.
authors: Jürgen
authors: J
authors: Weippert
authors: Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) , Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.
authors: Patrick
authors: P
authors: Weis
authors: Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) , Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.
authors: Artur
authors: A
authors: Böttcher
authors: Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) , Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.|Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
authors: Manfred M
authors: MM
authors: Kappes