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