Comparative density functional theory study on thiacalix[4]arene binding modes for Zn2+ and Cu2+

• Type: Article in International Scientific Journal
• Date: 2005

Authors

Suwattanamala, A (Author) Other; Magalhaes, AL (Author) FCUP; Gomes, JANF (Author) FCUP

Journal

Title: Journal of Physical Chemistry A

Vol. 109

Pages: 10742-10752

ISSN: 1089-5639

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 13 Citations

Scopus - 13 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-000-0AB

DOI: 10.1021/jp054338x

Abstract (EN): A comparative study of the Zn2+ and Cu2+ complexation with thiacalix[4]arene is presented using density functional theory methods. The structures and energetics of the possible binding modes of both metal complexes are investigated in detail. Two types of patterns were found in the second deprotonated species, adjacent or opposite phenolate groups, which determine the stability of the different binding modes. The most stable structure for both metal ions was predicted to be a distorted square planar coordination at lower rim with opposite phenolate groups, which has never been referred to in the literature. The results show a higher complexation ability of Cu2+ than Zn2+ for all of the binding modes, which is in good agreement with the previous study on liquid-liqUid extraction experiments. The analysis of the electrostatic potential surfaces of the metal complexes allows us to conclude that the different complexation features can also be explained by a bigger charge transfer from the metal to the coordinated atoms in the case of the Cu2+ Complex.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11