Theoretical study of the thermodynamic stability of the alkali metalcomplexes with ammonia as a ligand

The thermodynamic stability of the alkali metals complexes was investigated usingtheoretical studies, based on DFT by the lanl۲DZ/B۳LYP level of theory [۱,۲]. In thisresearch, the Gibbs free energy caused by the interaction of the ligand with the metal hasbeen considered as a component of the theoretical stability of the complex, even in caseswhere the complex did not exist.Optimization and frequency calculations of metals, ligandsand complexes were separately performed. To find the most stable of the M(NH۳)n complexesthe Δ𝐺𝑓/coordination number diagram has been drawn. After finding the most stable structureof each metal, the metal/energy diagram of the complexes was drawn to investigate thethermodynamic stability of the M(NH۳)۱-۶complexes (Fig.۱-a) [۳-۴]. The results showed thatthe most stable form of these metals according to the coordination number will be Li(NH۳)۴,NaNH۳, KNH۳, RbNH۳ and CsNH۳ complexes (Fig.۱-b). Also, the comparison of the stabilityof thsese complexes showed the following order:KNH۳>>Li(NH۳)۴>RbNH۳>CsNH۳>NaNH۳

کلیدواژه ها:

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