H. Alvaro Galué
- Spectroscopic evidence for a triplet ground state in the naphthyl cation
- Angewandte Chemie, International Edition
- Volume | Issue number
- 50 | 31
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
- Run to ground: Infrared spectroscopy of the isolated naphthyl carbocation, C10H7+ (prepared from C10H7Br, see scheme) provides evidence for a triplet electronic ground state (3A′′), in which a π electron is promoted to the vacant σ orbital. Previous computational studies have been ambiguous as to the relative stabilities of the singlet and triplet states; DFT calculations predict both states to be practically isoenergetic.
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