Publication
Title
Thermodynamic parameters of the pedal motion in the crystal structures of two bromomethylated azobenzenes
Author
Abstract
Two bromomethylated azobenzene derivatives were characterized by X-ray crystallography at 100 K after fast cooling, and showed disorder of the central N-atoms. The structures were re-determined over a range of temperatures, providing evidence for dynamic disorder due to pedal motion of the central N[double bond, length as m-dash]N bond. Using van't Hoff plots, thermodynamic parameters for the pedal motion were determined. Computationally very cheap AtomAtom-Force Field (AA-CLP) calculations were employed, which showed that the differences in dynamic disorder enthalpy between the two compounds are predominantly due to intermolecular interactions. AA-CLP calculations and gas phase electronic structure calculations were employed to show the link between intermolecular interactions and activation energy for pedal motion.
Language
English
Source (journal)
CrystEngComm
Publication
2015
ISSN
1466-8033
Volume/pages
17:30(2015), p. 5751-5756
ISI
000358215800021
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 21.08.2015
Last edited 21.07.2017
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