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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Slovenian Chemical Society
2018-03-01
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| Series: | Acta Chimica Slovenica |
| Subjects: | |
| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/3890 |