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(C<sub>7</sub>H<sub>5</sub>O<sub>3</sub>)<sub>3</sub>C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>]
[17] (in which C<sub>12</sub>H<sub>8</sub>N<sub>2</sub> = 1,10 phenathroline
and C<sub>7</sub>H<sub>5</sub>O<sub>3</sub><sup>-</sup>= <i>o</i>-hyddroxybenzoic acid anion).
As comparison, the lattice energies are also calculated using formation
enthalpy values for sodium pyrivate and [Bi(C<sub>7</sub>H<sub>5</sub>O<sub>3</sub>)<sub>3</sub>C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>]. 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(C<sub>7</sub>H<sub>5</sub>O<sub>3</sub>)<sub>3</sub>C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>]
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).
Switching between TADF and RTP: anion-regulated photoluminescence in organic salts and co-crystals