Methoxy and Methyl Group Rotation: Solid State NMR 1H Spin-lattice Relaxation, Electronic Structure Calculations, Xray Diffractometry, and Scanning Electron Microscopy

Authors

Peter A. Beckmann, Bryn Mawr CollegeFollow
Clelia W. Mallory
Frank B. Mallory
Arnold L. Rheingold
Xianlong Wang

Document Type

Article

Version

Author's Final Manuscript

Publication Title

Methoxy and Methyl Group Rotation: Solid State NMR 1H Spin-lattice Relaxation, Electronic Structure Calculations, Xray Diffractometry, and Scanning Electron Microscopy

Volume

16

Publication Date

2015

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.

Citation

Beckmann P.A, Mallory C.W., Mallory F.B., Rheingold A.L., Wang X. "Methoxy and Methyl Group Rotation: Solid-State NMR (1) H Spin-Lattice Relaxation, Electronic Structure Calculations, X-ray Diffractometry, and Scanning Electron Microscopy." Chemphyschem 16.7 (2015):1509-19.

DOI

http://doi.org/10.1002/cphc.201402716