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Reversible crystal-to-crystal phase transition of a 4,4′-bipyridine-linked dinuclear copper(II) complex

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons58578

Goddard,  Richard
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons58454

Breidung,  Jürgen
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Zitation

Seidel, R. W., Goddard, R., Breidung, J., Bamfaste, P., Neff, D., & Oppel, I. M. (2013). Reversible crystal-to-crystal phase transition of a 4,4′-bipyridine-linked dinuclear copper(II) complex. Structural Chemistry, 24(1), 181-189. doi:10.1007/s11224-012-0044-9.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0014-A2EC-5
Zusammenfassung
The crystal-to-crystal phase transition of the previously reported dinuclear Ci-symmetric complex [{Cu(NO3)2(phen)}2(4,40-bipy)] (1) (phen = 1,10-phenanthroline; 4,40-bipy = 4,40-bipyridine) [Seidel et al. (2011) Z Anorg 637:1545–1554, 10] was studied in detail by differential scanning calorimetry (DSC), powder X-ray diffraction and variable temperature determinations of the unit cell parameters on a single-crystal. A density functional theory (DFT) study was undertaken to elucidate effects of crystal packing on the molecular structure in the solid-state. The DFT study confirmed that the molecular structures of 1 found in the solid-state do not represent the minimum energy conformation of the free molecule, especially with respect to the twist of the 4,40-bipy bridging ligand. The DSC analysis revealed that the phase transition is a fully reversible process, and suggests that the relationship between the dimorphic forms of 1 is enantiotropic.