DFT STUDY OF DIOXIDINE OLIGOMERS FORMATION IN GAS PHASE AND CO2 MEDIUM

Density functional theory (DFT) with the B3LYP5 parameterization calculations of dioxidine molecular clusters and dioxidine–CO2 complexes were performed in order to gain a theoretical understanding of the crystal phase transition of dioxidine between the triclinic and monoclinic phases based on the kinetic nucleation model. Molecular clusters structurally corresponding to the triclinic and m onoclinic crystal forms were found. The energies of these clusters and the dioxidine– CO2 complexes were then compared and contrasted with the experimental data on the tr iclinic and monoclinic crystal forms content ratio.