Laboratory IR Spectra of the Ionic Oxidized Fullerenes C60O+ and C60OH.
J Phys Chem A
; 126(19): 2928-2935, 2022 May 19.
Article
em En
| MEDLINE
| ID: mdl-35533303
ABSTRACT
We present the first experimental vibrational spectra of gaseous oxidized derivatives of C60 in protonated and radical cation forms, obtained through infrared multiple-photon dissociation spectroscopy using the FELIX free-electron laser. Neutral C60O has two nearly iso-energetic isomers the epoxide isomer in which the O atom bridges a CC bond that connects two six-membered rings and the annulene isomer in which the O atom inserts into a CC bond connecting a five- and a six-membered ring. To determine the isomer formed for C60O+ in our experimentâa question that cannot be confidently answered on the basis of the DFT-computed stabilities aloneâwe compare our experimental IR spectra to vibrational spectra predicted by DFT calculations. We conclude that the annulene-like isomer is formed in our experiment. For C60OH+, a strong OH stretch vibration observed in the 3 µm range of the spectrum immediately reveals its structure as C60 with a hydroxyl group attached, which is further confirmed by the spectrum in the 400-1600 cm-1 range. We compare the experimental spectra of C60O+ and C60OH+ to the astronomical IR emission spectrum of a fullerene-rich planetary nebula and discuss their astrophysical relevance.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article