On the nature of copper–hydrogen bonding: AIM and NBO analysis of CuHn(1 ≤n≤ 6) complexes

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Abstract
An analysis of copper–hydrogen interactions of six minima and one transition state on the CuHnpotential energy surfaces was done using Atoms in Molecules theory and Natural Bond Orbital approach with UB3LYP/DGDZVP wave functions. We localized one minimum on all CuHnpotential energy surfaces (PESs) with the exception of the PES withn= 3. This PES has two symmetrical minima and one transition state. The CuHncomplexes withn= 1, 3, and 5 have a monohydride fragment. Those with even number of hydrogens have a dihydride fragment. The remaining H atoms are coordinated as (H2) to CuH or to HCuH. The copper–hydrogen interactions were classified asclosed shell(CS) and the HH bonds asshared shellusing the Laplacian of ρ(r). When it was considered the |V(r)|/G(r) ratio, we could split the copper–hydrogen interactions intopure CSandtransit CS. Taking into account the magnitude of theH(r), the transit CS copper–hydrogen interactions can be divided intodativeandmetallic. On the other hand, according to the NBO analysis, the copper–H2interactions can be classified assynergisticanddative H2coordinationtypes. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Funding Information
  • Colciencias (1102-05-1692)
  • Fundación para la Promoción de la Ciencia y la Tecnología del Banco de la República (1801)
  • Universidad Industrial de Santander

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