Artículo

Theoretical studies of calixarene derivatives as receptors for transition metals

Cabana García, Nancy CeciliaIcon ; Schulte, Erica DanielaIcon ; Nuñez, José LuisIcon ; Quaino, Paola MonicaIcon
Fecha de publicación: 01/2023
Editorial: Elsevier Science
Revista: Chemical Physics Letters
ISSN: 0009-2614
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

The behavior of a calixarene derivative ? p?tert butyl calix[4]arene (TBC4) ? as receptor for transition metals(Cr, Ni, Cd) has been investigated by density functional calculations. Particular attention has been paid to theenergetics and the nature of the metal?TBC4 interactions. Our results predict, that TBC4 should be a goodreceptor for the extraction of Ni, due to the strong interactions between Ni and the cone-shaped part of theorganic molecule in comparison with Cd and Cr.
Palabras clave: CALIXA[4]RENES , DFT , RECEPTORS , TBC4
 
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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/229714
URL: https://linkinghub.elsevier.com/retrieve/pii/S0009261422008673
DOI: http://dx.doi.org/10.1016/j.cplett.2022.140210
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Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Articulos(IQAL)
Articulos de INSTITUTO DE QUIMICA APLICADA DEL LITORAL
Citación
Cabana García, Nancy Cecilia; Schulte, Erica Daniela; Nuñez, José Luis; Quaino, Paola Monica; Theoretical studies of calixarene derivatives as receptors for transition metals; Elsevier Science; Chemical Physics Letters; 811; 1-2023; 140210-140215
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