Mechanochemical Cis/Trans Isomerization of a Metal Centre Involving a Metal-Organic Halogen-Bonded (MOXB) Cocrystal.

ABSTRACT: Halogen 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 pr

SUBMITTER: Lisac K 

PROVIDER: S-EPMC12624328 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature