01441naa a2200241 a 450000100080000000500110000800800410001902400350006010000190009524500980011426000090021252007060022165300160092765300150094365300240095865300300098265300250101265300100103765300270104770000190107470000190109377300870111220023262014-12-11       2014    bl uuuu     u00u1 u    #d7 a10.1007/s10847-014-0404-82DOI1 aLAZZAROTTO, M.  aElectronic parameters of cation complexation by calixarene ionophores.h[electronic resource]  c2014  aThe Gibbs energy of extraction experiments of ionophoric calixarenes with alkali metals from the literature have been correlated with electronic parameters of their ??monomeric?? structures calculated by AM1, PM3 and PM7 algorithms: energies of molecular orbitals and charge densities of oxygen and nitrogen atoms. We observed general correlations of the extraction constants with the charge on the carbonyl oxygen and specific correlations with MO-energy using the covalent term of the Klopman?Salem equation. The correlations for calixarenes with 5 and 6 phenolic units were very poor, and we attributed to the structural flexibility, which allow different optimized conformations for metal binding.  aCalixarenes  aCalixareno  aCation complexation  aComplexação de cátions  aElectronic parameter  aMOPAC  aParâmetro eletrônico1 aWEINERT, P. L.1 aLAZZAROTTO, M.  tJournal of Inclusion Phenomena and Macrocyclic Chemistrygv. 80, p. 313-322, 2014.