Theoretical studies of calixarene derivatives as receptors for transition metals

CABANA, NANCY; SCHULTE, ERICA; NUÑEZ, JOSÉ LUIS; QUAINO, PAOLA

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2023 vol. 811 p. 140210 - 140215

0009-2614

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.