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A new method based on frontier orbital theory is used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. Useful predictions of the binding sites can be made based on the knowledge of the donor local reactivity of the cluster using the condensed Fukui function f(super -)(sub Ff) and it is found that Cu3, Cu5 and Cu5- have the highest reactivity toward molecular oxygen.

The potential energy surfaces of the [Si.sub.5][Li.sub.n.sup.5-6] (n = 5?7) systems were explored in detail to find feasible way to design three-dimensional star-like silicon structures using the appropriate ligands. The calculation results revealed that the important contribution of ionic character of the Si-Li interactions to induce the formation of a bridged structure and the contribution of reduction of the Pauli repulsion and the maximization of the orbital towards formation of star-like structure.

A range of cyclin-dependent kinases (CDK2) inhibitors are analyzed by a model of active site called the hinge region (HR) by utilizing a group of global reactivity indices decided with respect to density of states. It is proposed that in the HR-ligand interaction, the polarization effect is more than the charge transfer contribution by comparing the biological activity and global softness.

A simple model is presented to develop an empirical nucleophilicity scale based on the stretching force constants of the vibrational spectrum, where the B-HX hydrogen bonding system (where B is a base Lewis and HX is a dipole) is the benchmark to test the model. The results have shown that Legon and Millen nucleophilicity scale and the electrostatic potential derived scales can elucidate in good approximation the reactivity order of the nucleophiles only when the interactions with a probe electrophile is of the hard-hard type.