A theoretical study of the neutral and the double-charged cation of cyclo[8]pyrrole and its interaction with inorganic anions |
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Authors: | Ibon Alkorta Fernando Blanco José Elguero |
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Institution: | (1) ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra, ACT, 0200, Australia; |
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Abstract: | A theoretical study of the complexation of cyclo8]pyrrole dication, 2, and the corresponding system in neutral form, 3, with six anionic molecules has been carried out up to the B3LYP/6–311++G(2d,2p) computational level. The effect of the water
solvation has been taken into account by means of the PCM method. The gas phase results correspond to the very large interaction
energies expected for the interaction of molecules of opposite charge. In all the complexes, the analysis of the electron
density by means of the Atoms In Molecules (AIM) methodology shows the presence of eight intermolecular interactions between
the individual molecules. The results, using the water solvent model, indicate that the 2:SO4
2− complex is more stable than the 2:NO3
−, in agreement with experimental results.
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