Anab initio theoretical study of the binding of ZnII with biologically significant ligands: CO2, H2O,OH−, imidazole,and imidazolate

Zinc is one of the most important biological metals involved in the catalytic site of many enzymes. SCFab initio computations with good quality basis sets are reported for monoadducts of Zn^II with various biologically significant ligands, and the fundamental features of the binding are characterized, using in particular energy decomposition scheme, population analysis and difference density curves. A test of the possibility of using pseudopotentials in this domain is also reported.