Thermodynamics and vibrational spectrums for molecular crystals of β-diketonate of metals: Modeling in frameworks of the lattice dynamics method

Low-temperature thermodynamic properties of Ir(C5H7O2)3: Connection of entropy with the molecule volume for tris-acetylacetonates of metals

“…The analysis of the experimental data on the heat capacity carried out with the results of computer modeling [18,19] taken into account makes it possible to assume that for the series of b-diketonates with the same topology of molecules a similar regularity will be obeyed.…”

“…In the works [18,19], on the basis of modeling in the framework of the lattice dynamics, were calculated the spectra of InterM and IntraM oscillations for acetylacetonates of metals. These results show that driven at room temperature are all the modes of InterM oscillations, and only part of IntraM oscillations.…”

“…The possibilities of calculating the thermodynamic characteristics of these compounds within the framework of theoretical modeling [16][17][18][19] are now limited due to the absence of data on quite a number of force constants and the absence of reliable data on the parameters of interatomic interaction potentials. That is why along with the experimental determination of the thermodynamic properties of particular substances there is a need to search for empirical and semi-empirical regularities making it possible to evaluate and to approximately calculate these properties.…”

Numerical solution of the inverse problem of reconstructing phonon density of states from experimental heat capacity

“…Information on g(ω) can also be obtained from theoretical investigations [4][5][6][7][8][9][10]. Here the most common is the method of lattice dynamics [4][5][6][7][8]. Various approaches for obtaining information on g(ω) also exist that include both theoretical and experimental techniques [11][12][13].…”

“…Determination of information on g(ω) plays a key role in the study of various phenomena in solids. The phonon density of states can be determined using various methods [1][2][3][4][5][6][7][8][9][10][11][12][13], with the most important approach based on neutron scattering [1][2][3]. Information on g(ω) can also be obtained from theoretical investigations [4][5][6][7][8][9][10].…”