Premium
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.