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Electron spin resonance studies of the anions of some azulene derivatives: 1‐ tert ‐butyl‐, 1,3‐di‐ tert ‐butyl‐ and 4,6,8‐trimethylazulene
Author(s) -
Waltman R. J.,
Bargon J.
Publication year - 1995
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260330811
Subject(s) - chemistry , azulene , antibonding molecular orbital , hyperfine structure , bond length , electron paramagnetic resonance , molecular orbital , radical , ion , crystallography , molecular geometry , spin (aerodynamics) , resonance (particle physics) , atomic orbital , computational chemistry , electron , molecule , photochemistry , atomic physics , nuclear magnetic resonance , crystal structure , organic chemistry , physics , quantum mechanics , engineering , aerospace engineering
Hyperfine splitting constants are reported for radical anions of the azulene derivatives 1‐ tert ‐butyl‐, 1,3‐di‐ tert ‐butyl‐ and 4,6,8‐trimethylazulene. Radical anion geometries are optimized at the Hartree‐Fock level of theory using 3–21G and 3–21 + G* basis sets. The perimeter bond lengths are all approximately 1.40–1.44 Å except for the C‐4C‐5 (and C‐7C‐8) bond which, at 1.36 Å, is best described as a double bond. The singly occupied antibonding molecular orbitals are computed to be symmetric with respect to the mirror plane perpendicular to the molecular plane, consistent with the ESR data.