Abstract
Ab initio calculations were performed to study the applicability and reliability of the semi quantitative model based on the local hard-soft acid-base principle in studying the interaction of metal ions with ligands. The particular attention is devoted to the interaction of CO , CN-and SCN-as the base with some hard metal ions ( Li+, Na+, K+) and some soft metal ions ( Pd+2, Ag+2, Cd+2) as acids. The interaction energies were calculated using the HSAB principle and compared with the values obtained by the conventional MP2 method. The results show that the HSAB principle does not work in many cases and it fails to predict correct values for interaction energies. The AIM and NBO analyses were also performed to characterize the nature of the metal ion-ligand interaction. It is found that the charge transfers have great significance in the interaction of metal ions with ligands.
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