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A theoretical study on the interaction of [Al(H 2O) 6] 3+ and [Mg(H 2O) 6] 2+ cations with fullerene (C 60), coronene and benzene π-systems

A theoretical study on the interaction of [Al(H 2O) 6] 3+ and [Mg(H 2O) 6] 2+ cations with fullerene (C 60), coronene and benzene π-systems,10.1016/j.

A theoretical study on the interaction of [Al(H 2O) 6] 3+ and [Mg(H 2O) 6] 2+ cations with fullerene (C 60), coronene and benzene π-systems  
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Density functional theory (DFT), Bader’s theory of atoms in molecules (AIM) and natural bond orbital (NBO) calculations have been used to understand the nature of the interaction between M(H2O)6n+ (M=Mg2+, Al3+) complexes and fullerene, coronene and benzene π-systems. The interaction energies were calculated for all the compounds and corrected for the basis set superposition error (BSSE). The results showed that the above π-systems have larger interaction energies with Al(H2O)63+ than Mg(H2O)62+. Also the AIM topological parameters for the bond critical points (BCPs) between the M(H2O)6n+ cations and the fullerene, coronene and benzene π-systems confirmed that {[Al(H2O)6]3+⋯fullerene} has a much stronger bonding interaction than the other systems. The calculated interaction energies correlate well with both the Wiberg bond indices and the global value of charge transfers from π-systems to cations evaluated through natural population analysis. The calculations suggest that the ionic potential of the central metal ion in the M(H2O)6n+ cation and the nature of π-system are two influential factors that affect the strength and the nature of the interaction.
Journal: Toxicology and Applied Pharmacology - TOXICOL APPL PHARMACOL , vol. 30, no. 17, pp. 2809-2814, 2011
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