Opening of the Diamondoid Cage upon Ionization Probed by Infrared Spectra of the Amantadine Cation Solvated by Ar, N₂ , and H₂ O.

ABSTRACT: Radical cations of diamondoids, a fundamental class of very stable cyclic hydrocarbon molecules, play an important role in their functionalization reactions and the chemistry of the interstellar medium. Herein, we characterize the structure, energy, and intermolecular interaction of clusters of the amantadine radical cation (Ama⁺ , 1-aminoadamantane) with solvent molecules of different interaction strength by infrared photodissociation (IRPD) spectroscopy of mass-selected Ama⁺ L_n clusters, with L=Ar (n≤3) and L=N₂ and H₂ O (n=1), and dispersion-corrected density functional theory calculations (B3LYP-D3/cc-pVTZ). Three isomers of Ama⁺ generated by electron ionization are identified by the vibrational properties of their rathe

SUBMITTER: George MAR 

PROVIDER: S-EPMC9400954 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature