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VB Thermodyn article Final version.pdf (329.81 kB)
On the reliability of volume-based thermodynamics for inorganic-organic salts and coordination compounds with uncharged ligands
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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
 (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