Title
Thermodynamic parameters of the pedal motion in the crystal structures of two bromomethylated azobenzenes
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Applied Engineering Sciences
Publication type
article
Publication
Subject
Physics
Source (journal)
CrystEngComm
Volume/pages
17(2015) :30 , p. 5751-5756
ISSN
1466-8033
ISI
000358215800021
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/aa769b/10611.pdf
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