Internal Rotation in Molecular Crystals: Computational Studies

Xianlong Wang
University of Electronic Science and Technology of China

Series: Biochemistry and Molecular Biology in the Post Genomic Era
BISAC: SCI007000



Volume 10

Issue 1

Volume 2

Volume 3

Special issue: Resilience in breaking the cycle of children’s environmental health disparities
Edited by I Leslie Rubin, Robert J Geller, Abby Mutic, Benjamin A Gitterman, Nathan Mutic, Wayne Garfinkel, Claire D Coles, Kurt Martinuzzi, and Joav Merrick


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The study on molecular rotors and motors is a hot research topic in the current era of nanotechnology. Internal rotation is a ubiquitous motion in most molecules and is considered a bridge to interconnect different energy forms. This monograph is focused on the computational studies on the molecular dynamics of the internal rotation of methyl, tert-butyl and trifluoromethyl groups on aromatic compounds in both isolated molecules and crystalline solids.

The methodology and results presented in this book provide the readers a fundamental understanding of factors that affect the molecular rotors. Additionally, not only isolated molecules were studied, but molecular crystals were also simulated using cluster models consisting of 300~500 atoms which were constructed from the high quality X-ray crystallographic structures. Thus, through the comparative studies, the role of intra- and intermolecular interactions for their contributions to the rotational barriers was investigated. The computational results were also compared with the values from experimental studies, such as nuclear magnetic resonance relaxation measurements at variable temperatures. (Imprint: Nova)


Chapter 1. Introduction

Chapter 2. Internal Rotation in Isolated Molecules: Aromatic Hydrocarbons

Chapter 3. Internal Rotations of Aromatic Hydrocarbons in the Crystalline Solid State

Chapter 4. Internal Rotations of the Phenols in the Isolated Molecules

Chapter 5. Internal Rotations of the Phenols in the Crystalline Solid State

Chapter 6. Internal Rotation of the CF3 Group in 3-(Trifluoromethyl)phenanthrene


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