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Abstract
We have analysed the role of HOCl…O3 and HOCl…HOCl interactions on the stability of four estimated O3(HOCl)2 complexes by means of ab initio molecular orbital calculations. It is predicted that the O3(HOCl) + HOCl reaction is more energetically favourable than (HOCl)2 + O3 one. In all complexes, HOCl…HOCl interaction is stronger than HOCl…O3 one. The results show that the HOCl…O3 interaction strengthens the HOCl…HOCl one. On the other hand, O…H interaction in HOCl…O3 moiety is strengthened when it interacts with HOCl. Quantum theory of atoms in molecules predicts that the weak interactions in O3(HOCl)2 complexes have electrostatic characteristic. In all complexes, the charge transfer from O3 to (HOCl)2 is expected from natural bond orbital analysis.