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2009 | 7 | 4 | 683-689
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
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
Wydawca

Czasopismo
Rocznik
Tom
7
Numer
4
Strony
683-689
Opis fizyczny
Daty
wydano
2009-12-01
online
2009-10-06
Twórcy
autor
  • Institute of Medicinal Chemistry, CSIC, E-28006, Madrid, Spain, ibon@iqm.csic.es
  • Institute of Medicinal Chemistry, CSIC, E-28006, Madrid, Spain
  • Institute of Medicinal Chemistry, CSIC, E-28006, Madrid, Spain
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-009-0090-3
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