On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) – Scheme and supermolecular approach

Abstract

Complementarity of the recently proposed comprehensive decomposition analysis of stabilization energy (CDASE) – scheme [34] and the conventional ‘supermolecular approach’ is studied in the present article. While supermolecular approach complements the CDASE scheme by providing geometries of the individual components in the supermolecular environment, the CDASE scheme complements supermolecular approach by providing the direction of electron flow through reliable energetic parameters. The qualitative trend of stabilization energy values, generated by the CDASE scheme and derived from the conceptual density functional theory (DFT) based reactivity descriptors of the individual components in the overall geometry of the molecular complex, fully agrees with the trend of interaction energy values generated from supermolecular approach. Geometrical and the electronic parameters (i.e., bond distances, charges, etc.) also support the above results which are also as observed experimentally.