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000643554 1001_ $$0P:(DE-H253)PIP1086664$$aLisac, Katarina$$b0
000643554 245__ $$aMechanochemical Cis/Trans Isomerization of a Metal Centre Involving a Metal‐Organic Halogen‐Bonded (MOXB) Cocrystal
000643554 260__ $$aWeinheim$$bWiley-VCH$$c2025
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000643554 520__ $$aHalogen bonding enables the mechanochemical ball-milling isomerization of an otherwise persistent cis-coordinated metal complex into the corresponding trans-isomer. The importance of halogen bonding for enabling the cis→trans isomerization of the metal centre is evidenced by real-time in situ synchrotron powder X-ray diffraction monitoring of the ball-milling experiments that showed the transient appearance of a cis-geometry metal-organic halogen-bonded (MOXB) cocrystal, which is rapidly replaced by the corresponding trans-geometry one, with any excess, non-halogen-bonded cis-geometry complex being retained throughout the milling experiment. The importance of cocrystallization for cis→trans isomerization is supported by periodic density-functional theory calculations which show that the process becomes notably more enthalpically favourable in the presence of the halogen bond donor. The presented work indicates that the formation of MOXB cocrystals can open the door to new, metal-based responsive behaviours, different from those of parent solid-state coordination complexes.
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000643554 7001_ $$0P:(DE-H253)PIP1026086$$aGermann, Luzia S.$$b1
000643554 7001_ $$aArhangelskis, Mihails$$b2
000643554 7001_ $$0P:(DE-H253)PIP1018552$$aEtter, Martin$$b3
000643554 7001_ $$0P:(DE-H253)PIP1018079$$aDinnebier, Robert E.$$b4
000643554 7001_ $$0P:(DE-H253)PIP1026729$$aFriscic, Tomislav$$b5$$eCorresponding author
000643554 7001_ $$0P:(DE-HGF)0$$aCinčić, Dominik$$b6$$eCorresponding author
000643554 773__ $$0PERI:(DE-600)1479266-7$$a10.1002/ange.202517004$$gVol. 137, no. 47, p. e202517004$$n47$$pe202517004$$tAngewandte Chemie$$v137$$x0932-2132$$y2025
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