Complexation of small organic molecules by Cu⁺

The structure and binding energetics have been computed for the complexes of Cu⁺ with water, hydrogen sulfide, ammonia, formaldehyde, formimine, methanol, methanethiol, methylamine, formic acid and formamide, using ab initio and density functional methods. The use of extended basis sets and correlated wavefunctions is mandatory to reduce basis set superposition error and describe properly the energetically significant s/d_σ hybridization and electron transfer to the metal ion. Complexation energies at 298 K have been found to range from 35.9 kcal/mol for H₂O to 56.1 kcal/mol for methylamine.