Abstract In the present work, it is shown that modified forms of Kapustinskii equation can be successfully employed to calculate the gaseous phase ionic formation enthalpy for coordination compounds, considering the reaction: M(g)2+ + 2Br–(g) + n3-cyanopy(g) → [MBr2(3-cyanopy)n](g); cyanopy = cyanopyridine. The calculated ionic formation enthalpy (ΔfIHθ) values are compared with experimental (calorimetric) values from literature. The derived equation is as follows: ΔfIHθ= [N (Z+Z–) 2ε/d+σ][1-(34.5/d+σ)]k, where ε is the electrostatic charge on the coordinative nitrogen atom and σ is the radius of the coordinative nitrogen atom, as calculated from its exposed area. Both, ε (-0.743) and σ (74.5 pm) values were obtained by molecular modelling calculations (Hartree-Fock, 3-21G, vacuum). The calculated ΔfIHθ values agree very well with the experimental ones.
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