Spectroscopic Evidence for a Triplet Ground State in the Naphthyl Cation | Zendy

Alvaro Galué Héctor | Zendy; Oomens Jos | Zendy

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Spectroscopic Evidence for a Triplet Ground State in the Naphthyl Cation

Author(s) -

Alvaro Galué Héctor,

Oomens Jos

Publication year - 2011

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.201102333

Subject(s) - carbocation , singlet state , ground state , triplet state , spectroscopy , chemistry , infrared , computational chemistry , photochemistry , atomic physics , physics , quantum mechanics , excited state

Run to ground : Infrared spectroscopy of the isolated naphthyl carbocation, C 10 H 7 + (prepared from C 10 H 7 Br, see scheme) provides evidence for a triplet electronic ground state ( 3 A′′), 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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