On the reliability of volume-based thermodynamics for inorganic-organic salts and coordination compounds with uncharged ligands

2017-09-15T20:50:11Z (GMT) 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 [8], as well as Glasser-Jenkins [3] and Kaya [5] equations to calculate the lattice energies for Na, K and Rb pyruvates [9-11] as well as for the coordination compound [Bi(C7H5O3)3C12H8N2] [17] (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).