Self-aggregation as a source of chiral discrimination

A theoretical study of the hydrogen peroxide clusters, (HOOH)n, from 2 to 10 monomers, has been carried out using DFT/B3LYP and MP2 ab initio methods. The results show that for n = 2 and 3, the cluster with mixed chirality is preferred while for larger clusters, the homochiral cluster is favoured. The Optical Rotatory Power and Vibrational Circular Dichroism spectra of some of the systems have been calculated and analyzed.