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 | Acesso ao texto completo restrito à biblioteca da Embrapa Florestas. Para informações adicionais entre em contato com cnpf.biblioteca@embrapa.br. |
Registro Completo
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Biblioteca(s): |
Embrapa Florestas. |
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Data corrente: |
11/12/2014 |
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Data da última atualização: |
11/12/2014 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Circulação/Nível: |
A - 2 |
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Autoria: |
LAZZAROTTO, M.; WEINERT, P. L.; LAZZAROTTO, M. |
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Afiliação: |
MARCELO LAZZAROTTO, CNPF; PatrÍcia Los Weinert, UEPG; Márcio Lazzarotto, UFRGS. |
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Título: |
Electronic parameters of cation complexation by calixarene ionophores. |
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Ano de publicação: |
2014 |
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Fonte/Imprenta: |
Journal of Inclusion Phenomena and Macrocyclic Chemistry, v. 80, p. 313-322, 2014. |
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DOI: |
10.1007/s10847-014-0404-8 |
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Idioma: |
Inglês |
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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. |
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Palavras-Chave: |
Calixarenes; Calixareno; Cation complexation; Complexação de cátions; Electronic parameter; MOPAC; Parâmetro eletrônico. |
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Categoria do assunto: |
-- |
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Marc: |
LEADER 01441naa a2200241 a 4500
001 2002326
005 2014-12-11
008 2014 bl uuuu u00u1 u #d
024 7 $a10.1007/s10847-014-0404-8$2DOI
100 1 $aLAZZAROTTO, M.
245 $aElectronic parameters of cation complexation by calixarene ionophores.$h[electronic resource]
260 $c2014
520 $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.
653 $aCalixarenes
653 $aCalixareno
653 $aCation complexation
653 $aComplexação de cátions
653 $aElectronic parameter
653 $aMOPAC
653 $aParâmetro eletrônico
700 1 $aWEINERT, P. L.
700 1 $aLAZZAROTTO, M.
773 $tJournal of Inclusion Phenomena and Macrocyclic Chemistry$gv. 80, p. 313-322, 2014.
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