Methoxy and Methyl Group Rotation: Solid‐State NMR 1H Spin‐Lattice Relaxation,Electronic Structure Calculations,X‐ray Diffractometry,and Scanning Electron Microscopy |
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| Authors: | Prof Peter A Beckmann Dr Clelia W Mallory Prof Frank B Mallory Prof Arnold L Rheingold Dr Xianlong Wang |
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| Institution: | 1. Department of Physics, Bryn Mawr College, Bryn Mawr, Pennsylvania (USA);2. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania (USA);3. Department of Chemistry, Bryn Mawr College, Bryn Mawr, Pennsylvania (USA);4. Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California (USA);5. Key Laboratory for NeuroInformation of Ministry of Education, School of Life Science and Technology, University of Electronic Science and Technology of China, Chengdu (China) |
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| Abstract: | We report solid‐state 1H 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 1H 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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| Keywords: | density functional theory methyl group molecular dynamics nuclear magnetic resonance X‐ray diffraction |
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