The behavior of hydrophobic catalyst in the isotopic exchange reactions H/D/T was analyzing by quantum chemical methods.

The primary radiolytic effect was evaluated using a two-step radiolytic mechanism: a) the ionization of molecule and spatial redistribution of atoms in order to reach a minimum value of energy, characteristic to the new quantum state; b) the neutralization of molecule by capture of an electron and its rapid dissociation in free radicals. Chemical bonds suspected to break are located in the distribution region of LUMO orbital and have minimal bond energy.

Evaluation of secondary effects taking place in polymeric structure in the presence of water was carried out through the study of the transition state resulted after the attack of HO radicals formed in the radiolysis of tritiated water.