Abstract
The cluster approximation was applied at M05/tzvp level to model adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on (001) surface of α-quartz. Structures of the obtained CL-20–silica complexes confirm close to parallel orientation of the nitrocompound toward surface. The binding between CL-20 and silica surface was analyzed and bond energies were calculated applying the atoms in molecules (AIM) method. Hydrogen bonds were found to significantly contribute in adsorption energy. An attaching of electron leads to significant deviation from coplanarity in complexes and to strengthening of hydrogen bonding. Redox properties of adsorbed CL-20 were compared with those of gas-phase and hydrated species by calculation of electron affinity, ionization potential, reduction Gibbs free energy, oxidation Gibbs free energy, reduction and oxidation potentials. It was shown that adsorbed CL-20 has lower ability to redox transformation as compared with hydrated one.
Highlights
Computational MethodologySorption of organic chemicals to soil is a major process that can affect their mobility, degradation and toxicity by reducing their availability
Adsorption of CL-20 on silica surface occurs through the formation of O∙∙∙H–O and O∙∙∙H–C bonds (Fig. 2)
CL-20 binds with surface by C–H∙∙∙O and O∙∙∙H–O hydrogen bonds, which to topological analysis of electron density may be classified as noncovalent and partly covalent closed-shell interactions
Summary
Computational MethodologySorption of organic chemicals to soil is a major process that can affect their mobility, degradation and toxicity by reducing their availability. СТРУКТУРА І ОКИСЛЮВАЛЬНО-ВІДНОВНІ ВЛАСТИВОСТІ 2,4,6,8,10,12-ГЕКСАНІТРО-2,4,6,8,10,12-ГЕКСААЗАІЗОВЮРЦІТАНА (CL-20), АДСОРБОВАНОГО НА ПОВЕРХНІ КВАРЦУ. СТРУКТУРА И ОКИСЛИТЕЛЬНО-ВОССТАНОВИТЕЛЬНЫЕ СВОЙСТВА 2,4,6,8,10,12-ГЕКСАНИТРО-2,4,6,8,10,12-ГЕКСААЗАИЗОВЮРЦИТАНА (CL-20), АДСОРБИРОВАННОГО НА ПОВЕРХНОСТИ КВАРЦА. Calculated with the Espinosa formula E=0.5∙V, where V is the density of potential energy in critical point.
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