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ESR study of the tricyclohexylmethyl radical
Author(s) -
Luff Stefan,
Morton John R.,
Negri Fabrizia,
Sharifi Mamood,
Sutcliffe Leslie H.
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.1260330415
Subject(s) - chemistry , hyperfine structure , mndo , proton , hyperfine coupling , crystallography , atomic physics , nuclear magnetic resonance , molecule , organic chemistry , physics , nuclear physics
The ESR spectrum of the tricyclohexylmethyl radical was obtained from tricyclohexylmethyl chloride and was studied in solution in the range 275–455 K. It has a half‐life of about 30 min at room temperature. The complex hyperfine structure of the radical was analysed with the help of MNDO/UHF calculations. Hyperfine interactions with three beta protons, twelve gamma protons and six delta protons were resolved. The alpha and the three beta carbon atoms are coplanar. The temperature dependence of the beta and six of the gamma proton hyperfine interactions was ascribed to torsional motions of the cyclohexyl rings about the C α C β bond. The radical has C 3h symmetry, the C α and C β atoms being coplanar. Evidence for the existence of hexacyclohexylethane at about 200 K was obtained for the first time.