ASSOCIATION OF METAL-CATIONS WITH ALKANES - NA(CH4)+ VERSUS CU(CH4)+ AS MOLECULAR-MODELS

Ab initio molecular orbital calculations give small stabilization energies for the various Na(CH4)+ adducts (less than 4 kcal mol-1), but predict a stronger binding for the copper compounds (about 13 kcal mol-1). The different behaviour of Na+ and Cu+, already present at the SCF level, is reinforced by electron correlation. This can be attributed to an important contribution of the dispersion energy to the binding energy of the copper ion: about 40% of the total, including basis set superposition corrections.