Gas-phase binding of Li+, Na+ and Mg2+ to formaldehyde, acetaldehyde and their silicon and sulfur analogs. A theoretical study by means of ab initio molecular orbital methods at the G2 level of theory

Ab initio molecular orbital methods at the G2 level of theory have been used to study the structure and gas-phase bonding of Li+, Na+ and Mg2+ to formaldehyde, acetaldehyde, silanone, methylsilanone, thioformaldehyde and thioacetaldehyde. Calculated interaction energies vary as Mg2+ > Li+ > Na+. Absolute values of gas-phase interaction energies computed by the G2, G2(MP2) and G1 methods were comparable in accuracy. The binding energies evaluated by these three methods are in good agreement with experimental data.