Title
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Thermodynamic parameters of the pedal motion in the crystal structures of two bromomethylated azobenzenes
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Author
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Abstract
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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. |
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Language
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English
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Source (journal)
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CrystEngComm
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Publication
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2015
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ISSN
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1466-8033
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DOI
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10.1039/C5CE00905G
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Volume/pages
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17
:30
(2015)
, p. 5751-5756
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ISI
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000358215800021
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Full text (Publisher's DOI)
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Full text (open access)
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