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A general theory for the correlation between vibration and rotation of partially oriented molecules and for its effects on the NMR parameters

1984; Elsevier BV; Volume: 56; Issue: 2 Linguagem: Inglês

10.1016/0022-2364(84)90102-1

1557-8968

Juhani Lounila, P. Diehl,

NMR spectroscopy and applications

A general theory is developed which describes the interdependence of the small-amplitude internal motion and reorientation of a molecule in an anisotropic environment. The intramolecular motion is shown to be a superposition of two approximately independent components: orientation-dependent distortion and vibration. The effects of these motions on the NMR spectral parameters are calculated. The contributions originating from the molecular distortions are shown to explain all the apparent residual deviations of the observed benzene structure, corrected for harmonic vibrations, from a regular hexagon.