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NMR examination of tricyclo[4.2.0.0 1,3 ]octane
Author(s) -
Smith William B.,
Brinker Udo H.
Publication year - 1991
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.1260290510
Subject(s) - chemistry , octane , molecule , hydrocarbon , nuclear magnetic resonance spectroscopy , proton , proton nmr , carbon 13 nmr , spectroscopy , stereochemistry , computational chemistry , crystallography , organic chemistry , physics , quantum mechanics
The structure of the strained tricyclic hydrocarbon tricyclo[4.2.0.0 1,3 ]octane was determined by a combination of 1D and 2D NMR involving both proton and carbon signals. The stereochemistry of the molecule was determined by NOE difference spectroscopy. The assigned structure corresponds to the thermodynamically more stable trans form as ascertained by molecular mechanics calculations.