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).
<div> <p>In the present work, is performed a computational thermochemical study of platinum tetrafluoride (PtF<sub>4</sub>) and platinum pentafluoride (PtF<sub>5</sub>). The results are compared to those previously [1] obtained to PtF<sub>6</sub> as well as experimental data. Is concluded that in gaseous phase PtF<sub>4</sub> and PtF<sub>5</sub> retain their structures and number of unpaired electrons exhibited in the solid phase. Furthermore, is proposed that the generally accepted t<sub>2g</sub><sup>5</sup>e<sub>g</sub><sup>0 </sup>configuration to Pt<sup>5+</sup> is not correct. Based on the calculated results, an energy diagram is proposed to PtF<sub>5</sub>, which explain why, upon heating, platinum pentafluoride disproportionates readily [7]: 2PtF<sub>5</sub> → PtF<sub>4</sub> + PtF<sub>6</sub>, providing a clear, elegant and straightforward explanation to the thermal instability of PtF<sub>5</sub> as consequence of the electronic configuration. </p> </div>
In the present work, a computational study is performed in order to clarify the possible magnetic nature of gold. For such purpose, gas phase Au 2 (zero charge) is modelled, in order to calculate its gas phase formation enthalpy. The
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