A computational study of entropy rules for charged fullerenes
Slanina Z.1, Uhli k F.2, Boltalina O.V.3
1Institute of Chemistry, Academia Sinica, Nankang, Taipei, Taiwan --- R.O.C.
2Department of Physical and Macromolecular Chemistry, Charles University, Prague, Czech Republic
3Chemistry Department, Moscow State University, Moscow, Russia
Email: zdenek@chem.sinica.edu.tw
Выставление онлайн: 17 февраля 2002 г.
Thermochemical data for fullerenes are relatively very rare, however, some thermochemical information can be derived from gas-phase experiments using the Knudsen cell mass spectrometry method. The third-law treatment can be carried out on the observed data, though one crucial presumption is needed, viz. that the change in the thermodynamic potential DeltaPhioT in the course of the considered reactions is negligible: DeltaPhioT=0. It would be difficult to check the presumption directly in experiment, but it can be done by computations. Model reactions are selected like C60+C-70=C-60+C70. The change in the thermodynamic potential DeltaPhioT and the change in the standard entropy Delta SoT are computed. For example, at a temperature of T=1000 K, the standard changes for the reaction evaluated by the SAM1 method are DeltaPhioT=1.513 cal/(mol · K) and Delta SoT=-0.054 cal/(mol · K). In overall, the computations support a reasonable applicability of the critical thermodynamic presumption. The reported research has been supported by the National Science Council, Taiwan, Republic of China.
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