Thermodynamic properties, fullerene hydride

Thermodynamic Properties of Fullerene Hydrides C60H2n and Equilibria of Their Reactions... [Pg.55]

The most effective way for investigation of thermodynamic properties for fullerene hydrides is a combination of the experimental methods, the quantum-chemical calculation of molecular characteristics, the statistical thermodynamic calculation of thermodynamic... [Pg.56]

Equations 4.2 and 4.3 are simplified for C60H2n because internal rotation does not occur in these molecules. As it was demonstrated for the C60 fullerene, the electronic contributions to its thermodynamic properties may be neglected at T < 1,000 K (Diky and Kabo 2000). The same is expected for fullerene hydrides. [Pg.63]

Thermodynamic Properties of Fullerene Hydrides and Equilibria of Their Reactions 81 Table 4.13 Thermodynamic characteristics of reaction (4.16) with C cr)... [Pg.81]

Comprehensive investigation of thermodynamic properties for fullerene hydrides is actual for optimization of the conditions of their synthesis, chemical functionalization, justification of their technical application. The structure, spectra, isomeric compositions for the samples of fullerene hydrides seriously affect their thermodynamic properties. So, the thermodynamic investigations will favor solution of many theoretical problems of chemistry and physics of fullerene hydrides. Taking into account the difficulties in synthesis and separation of individual fullerene hydrides of high purity, one should suppose that the theoretical evaluation of their physicochemical properties is the most effective tool for their investigation. [Pg.81]