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حامد محمودپور، زهرا مردانی، شیما صابری فر

The thermodynamic stability of the alkali metals complexes was investigated using theoretical studies, based on DFT by the lanl2DZ/B3LYP level of theory ([1,2]). Optimization and frequency calculations of metals, ligands and complexes were separately performed. To find the most stable of the M(NH3)n complexes the energy/coordination number diagram has been drawn. After finding the most stable structure of each metal, the metal/energy diagram of the complexes was drawn to investigate the stability of the M(NH3)1-6 complexes (Fig.1-a) ([3-4]). The results showed that the most stable form of these metals according to the coordination number will be Li(NH3)4, NaNH3, KNH3, RbNH3 and CsNH3 complexes (Fig.1-b). Also, the comparison of the stability of thsese complexes showed the following order: ) KNH3>> Li(NH3)4> RbNH3> CsNH3> NaNH3

Alkali Metal, Theoretical study, Thermodynamic stability, Gibbs free energy

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محمودپور، حامد، مردانی، زهرا، صابری فر، شیما، 1402، Theoretical study of the thermodynamic stability of the alkali metal complexes with ammonia as a ligand، بیست و دومین کنفرانس شیمی معدنی ایران، https://conference.uok.ac.ir/fa/archive_index.php?c=HN-iicc22&aid=1517690