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Determination of the molecular structure of s ‐trioxane by NMR of partially oriented molecules
Author(s) -
Esteban A. L.,
Galache M. P.
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.1260331012
Subject(s) - chemistry , trioxane , methylene , conformational isomerism , molecule , crystallography , molecular geometry , dipole , bond length , computational chemistry , proton nmr , stereochemistry , organic chemistry , copolymer , polymer
The 1 H and 13 C NMR spectra of s ‐trioxane partially oriented in three nematic solvents were analysed, and the measured dipolar coupling constants, corrected for harmonic vibrations and for correlated deformation, were used to obtain information about the r α structure of the molecule. It is concluded that the s ‐trioxane molecule oscillates between two equivalent chair conformers and the methylene protons are tilted outwards from the threefold symmetry axis. The optimized values for the geometric parameters are 1.111 (2) Å for the CH bond length, 110.3 (3)° for the HCH bond angle and −2.1 (3)° for the methylene rocking coordinate.