Binding sites of deprotonated citric acid and ethylenediaminetetraacetic acid in the chelation with Ba2+, Y3+, and Zr4+ and their electronic properties: A density functional theory study

Density functional calculations were performed on the metal complexes formed during the synthesis of barium zirconate (BZY). This compound has been synthesized previously, but the molecular interactions present during the formation of the ligand-metal complexes are unknown. In this study, calculatio...

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Bibliographic Details
Published in:Acta Chimica Slovenica
Main Author: Abdullah N.A.F.; Ang L.S.
Format: Article
Language:English
Published: Slovensko Kemijsko Drustvo 2018
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85044373032&doi=10.17344%2facsi.2017.3890&partnerID=40&md5=f8df4e183c8afb97c1cb30e992e3f6ae

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