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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Methoxy and Methyl Group Rotation: Solid-State NMR (1) H Spin-Lattice Relaxation, Electronic Structure Calculations,
Peter A Beckmann1, Clelia W Mallory2, Frank B Mallory3
1Department of Physics, Bryn Mawr College, Bryn Mawr, Pennsylvania (USA). pbeckman@brynmawr.edu.
Abstract:
We report solid-state (1) H nuclear magnetic resonance (NMR) spin-lattice relaxation experiments, X-ray diffractometry, field-emission scanning electron microscopy, and both single-molecule and cluster ab initio electronic structure calculations on 1-methoxyphenanthrene (1) and 3-methoxyphenanthrene (2) to investigate the rotation of the methoxy groups and their constituent methyl groups. The electronic structure calculations and the (1) H NMR relaxation measurements can be used together to determine barriers for the rotation of a methoxy group and its constituent methyl group and to develop models for the two coupled motions.
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