Quantum-chemical Estimation of the Alkaline Earth Metal Cations Interaction with Oxygen-containing Carbon Cluster. II. Stability of Carbon Cluster with Trontium Cations
The quantum-chemical study of strontium ion adsorption on the surface of activated carbon modeled by the oxygen-containing carbon cluster C<sub>98</sub>O<sub>5</sub>H<sub>3</sub> was performed by means of the semi-empirical PM3 method using the HyperChem program. Comparison of the charge distribution, geometric and energy characteristics of various compounds of the oxygen-containing carbon cluster with elementary, mono-hydrated Sr<sup>2+</sup> cations, as well as Sr(OH)<sup>+</sup> ions show that strontium ions are adsorbed on the carboxyl groups of the carbon cluster both by an ion exchange mechanism, mainly in the form of Sr(OH)<sup>+</sup>, and interacting with the carbonyl oxygen atom of the carboxyl groups to form strong compounds. In addition, Sr<sup>2+</sup> ions form fairly strong compounds with the carbonyl oxygen atom of the aldehyde group, and also participate in the formation of p-electron complexes of surface polyconjugated carbon matrix systems. It was found that monohydrated strontium ions form stronger compounds with oxygen-containing groups of the carbon cluster than non-hydrated Sr<sup>2+</sup> ions.