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Updated: Sep 27, 2025

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Polycentric binding in complexes of trimethylamine-N-oxide with dihalogens
Olga M Zarechnaya1, Aleksei A Anisimov2,3, Eugenii Yu Belov1
1L.M. Litvinenko Institute of Physical Organic and Coal Chemistry R. Luxemburg St., 70 Donetsk Ukraine v_mikhailov@yahoo.com.
Abstract:
Dihalogens readily interact with trimethylamine-N-oxide under ambient conditions. Accordingly, herein, stable 1 : 1 adducts were obtained in the case of iodine chloride and iodine bromide. The crystal and molecular structure of the trimethylamine-N-oxide-iodine chloride adduct was solved. Furthermore, the geometry and electronic structure of the trimethylamine-N-oxide-dihalogen complexes were studied computationally. Only molecular ensembles were found in the global minimum for the 1 : 1 stoichiometry. The O⋯X-Y halogen bond is the main factor for the thermodynamic stability of these complexes. Arguments for electrostatic interactions as the driving force for this noncovalent interaction were discussed. Also, the equilibrium structures are additionally stabilised by weak C-H⋯X hydrogen bonds. Consequently, formally monodentate ligands are bound in a polycentric manner.
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