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Updated: Jun 1, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
fac-[N,N'-Bis(3-chloro-2-fluoro-benzyl-idene)ethyl-enediamine]bromido-tri-carbonyl-rhenium(I)
1X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
Abstract:
In the title compound, [ReBr(C(16)H(12)Cl(2)F(2)N(2))(CO)(3)], the Re atom is in a slightly distorted octa-hedral coordination environment with the three carbonyl ligands having a fac configuration. The diimine ligand is equatorial and is bonded to the Re centre in an N,N'-bidentate chelating fashion, with a bite angle of 77.7 (2)°. The dihedral angle between the two benzene rings is 88.7 (6)°. In the crystal structure, there are F⋯O [2.856 (9) Å], Cl⋯C [3.150 (8) Å] and O⋯C [2.984 (10) Å] contacts which are shorter than the sum of the van der Waals radii for these atoms. In addition, symmetry-related mol-ecules are linked via inter-molecular C-H⋯O, C-H⋯Br and the F⋯O inter-actions into one-dimensional chains extending along the a axis. The crystal structure is further stabilized by inter-molecular π-π inter-actions [centroid-centroid distance = 3.571 (5) Å].
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