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Determination of the molecular structure of s-trioxane by NMR of partially oriented molecules

✍ Scribed by A. L. Esteban; M. P. Galache

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
358 KB
Volume
33
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

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.

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