title: Methoxy and Methyl Group Rotation: Solid-State NMR (1) H Spin-Lattice Relaxation, Electronic Structure Calculations, X-ray Diffractometry, and Scanning Electron Microscopy.
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.
authors.affiliation: Department of Physics, Bryn Mawr College, Bryn Mawr, Pennsylvania (USA). pbeckman@brynmawr.edu.
authors.forename: Peter A
authors.initials: PA
authors.lastname: Beckmann
authors.affiliation: Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania (USA).
authors.forename: Clelia W
authors.initials: CW
authors.lastname: Mallory
authors.affiliation: Department of Chemistry, Bryn Mawr College, Bryn Mawr, Pennsylvania (USA).
authors.forename: Frank B
authors.initials: FB
authors.lastname: Mallory
authors.affiliation: Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California (USA).
authors.forename: Arnold L
authors.initials: AL
authors.lastname: Rheingold
authors.affiliation: Key Laboratory for NeuroInformation of Ministry of Education, School of Life Science and Technology, University of Electronic Science and Technology of China, Chengdu (China). wangxianlong@uestc.edu.cn.
authors.forename: Xianlong
authors.initials: X
authors.lastname: Wang
keywords: X-ray diffraction; density functional theory; methyl group; molecular dynamics; nuclear magnetic resonance