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On the reliability of volume-based thermodynamics for inorganic-organic salts and coordination compounds with uncharged ligands
preprintsubmitted on 09.09.2017, 12:16 and posted on 15.09.2017, 20:50 by Robson de Farias
In the present work, the reliability of the volume-based thermodynamics (VBT) methods in the calculation of lattice energies is investigated by applying the “traditional” Kapustinskii equation , as well as Glasser-Jenkins  and Kaya  equations to calculate the lattice energies for Na, K and Rb pyruvates [9-11] as well as for the coordination compound [Bi(C7H5O3)3C12H8N2]  (in which C12H8N2 = 1,10 phenathroline and C7H5O3-= o-hyddroxybenzoic acid anion). As comparison, the lattice energies are also calculated using formation enthalpy values for sodium pyrivate and [Bi(C7H5O3)3C12H8N2]. For the pyruvates, is verified that none of the considered approach, Kapustinskii, Glasser, Kaya or density, provides values that agrees in an acceptable % difference, with the lattice energy values calculated from the formation enthalpy values. However, it must be pointed out that Kaya approach, with deals with a chemical hardness approach is the better one for such kind of inorganic-organic salts. Based on data obtained for [Bi(C7H5O3)3C12H8N2] is concluded that the only one VBT method that provides reliable lattice energies for compounds with bulky uncharged ligands is that one based on density values (derived by Glasser-Jenkins).
- Solid State Chemistry