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Issue 30, 2015
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Thermodynamic parameters of the pedal motion in the crystal structures of two bromomethylated azobenzenes

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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 Atom–Atom-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.

Graphical abstract: Thermodynamic parameters of the pedal motion in the crystal structures of two bromomethylated azobenzenes

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Publication details

The article was received on 08 May 2015, accepted on 24 Jun 2015 and first published on 25 Jun 2015


Article type: Paper
DOI: 10.1039/C5CE00905G
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CrystEngComm, 2015,17, 5751-5756

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    Thermodynamic parameters of the pedal motion in the crystal structures of two bromomethylated azobenzenes

    C. M. L. Vande Velde, M. Zeller and V. A. Azov, CrystEngComm, 2015, 17, 5751
    DOI: 10.1039/C5CE00905G

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