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"

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.