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A. V. Soloviev, A. Yu. Ermilov, Yu. N. Morozov, I. V. Astashova, A. V. Filinovskiy, T. I. Shabatina
DFT
study of dioxidine oligomers formation in gas phase and CO2 medium
Abstract
Abstract. 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 monoclinic 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 triclinic and monoclinic crystal forms content
ratio.
Key words:DFT modelling,
antibacterial medication dioxidine, drug polymorphism, molecular clusters, carbon
dioxide (CO2)
Copyright (C) Chemistry Dept., Moscow State University, 2002
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