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Welcome to repository for the paper "Mapping C-H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions"

Image of the TOC for the paper

This is a simple repository for the geometries (xyz files) from the paper "Mapping C-H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions".

For more informations, please read our preprint on ChemRxiv: doi: 10.26434/chemrxiv.12167916

Data

  • Geometry coordinates in .xyz format
    • SI_data/H3C-H_M-NHC_systems: coordinates of all CH4-Metal-NHC complexes.
    • SI_data/full_systems: coordinates of full systems.
  • X-Ray coordinates .cif and .xyz formats
    • SI_data/X-ray-CIFs: .cif and .xyz coordinates for representative complexes.
  • NMR of the complexes

Contact

For other questions or requests, please send an email to gabriel.gomes[at]utoronto.ca.