Data/hora: 21/06/2024 08:24:54

Biblioteca(s): | Embrapa Florestas.
Data corrente: | 11/12/2014
Data da última atualização: | 11/12/2014
Autoria: | LAZZAROTTO, M.; WEINERT, P. L.; LAZZAROTTO, M.
Afiliação: | MARCELO LAZZAROTTO, CNPF; PatrÍcia Los Weinert, UEPG; Márcio Lazzarotto, UFRGS.
Título: | Electronic parameters of cation complexation by calixarene ionophores.
Ano de publicação: | 2014
Fonte/Imprenta: | Journal of Inclusion Phenomena and Macrocyclic Chemistry, v. 80, p. 313-322, 2014.
DOI: | 10.1007/s10847-014-0404-8
Idioma: | Inglês
Conteúdo: | The 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.
Palavras-Chave: | Calixarenes; Calixareno; Cation complexation; Complexação de cátions; Electronic parameter; MOPAC; Parâmetro eletrônico.
Categoria do assunto: | --
Registro original: | Embrapa Florestas (CNPF)
Exemplares: | CNPF - (53090-1) - UPC - AP - DD -  -  -  - DIS