A theoretical study of the neutral and the double-charged cation of cyclo[8]pyrrole and its interaction with inorganic anions

• Autorzy: Ibon Alkorta , Fernando Blanco , José Elguero
• Języki publikacji: EN

Abstrakty

EN

A theoretical study of the complexation of cyclo[8]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:SO42− complex is more stable than the 2:NO3−, in agreement with experimental results. [...]

Słowa kluczowe

EN

cyclo[8]pyrrole; Cations; Anions; DFT calculations

• Czasopismo: Open Chemistry
• Rocznik: 2009
• Tom: 7
• Numer: 4
• Strony: 683-689

Daty

wydano

2009-12-01

online

2009-10-06

Twórcy

autor

Ibon Alkorta

• Institute of Medicinal Chemistry, CSIC, E-28006, Madrid, Spain,

autor

Fernando Blanco

• Institute of Medicinal Chemistry, CSIC, E-28006, Madrid, Spain

autor

José Elguero

• Institute of Medicinal Chemistry, CSIC, E-28006, Madrid, Spain

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Identyfikatory

DOI

10.2478/s11532-009-0090-3