Thermodynamic characteristics and phonon density of states of Pt(C5H7O2)2.

Highlights • Heat capacity of Pt(C 5 H 7 O 2) 2 molecular crystal was measured in the 239–515 K range. • Phonon density of states was calculated from low-temperature heat capacity. • Isobaric and isochoric thermodynamic functions up to the melting point were obtained. • Zero-point energy, total enthalpy and internal energy were presented. Abstract The heat capacity of Pt(C 5 H 7 O 2) 2 molecular crystal was measured in the temperature range of 239–515 K. Using data on the heat capacity, the most important thermodynamic and physical characteristics of Pt(C 5 H 7 O 2) 2 were obtained. The density of states g (ω) and characteristic temperatures related to the moments of the g(ω) were obtained. We demonstrate the possibility to calculate the molar zero-point energy from the experiment with high accuracy. The isobaric thermodynamic functions (entropy, enthalpy and reduced Gibbs energy) were calculated. Using the information about g (ω), the isochoric thermodynamic functions (heat capacity, entropy, internal energy and reduced Helmholtz energy) up to the melting point were calculated. The knowledge of zero-point energy allowed calculating the total enthalpy and total internal energy of Pt(C 5 H 7 O 2) 2. A detailed analysis of the accuracy of the obtained characteristics was provided. The approach used to obtain the important characteristics of solids is general and can be used to study a wide range of objects. [ABSTRACT FROM AUTHOR]