Isomeric C60F36(g) species: computed structures and heats of formation
Slanina Z.1, Uhlik F.2, Boltalina O.V.3, Kolesov V.P.3
1Institute of Chemistry, Academia Sinica, Nankang, Taipei, Taiwan --- R.O.C.
2Department of Physical and Macromolecular Chemistry Charles University, 128 43 Prague, Czech Republic
3Chemistry Department, Moscow State University, Moscow, Russia
Email: zdenek@chem.sinica.edu.tw
Выставление онлайн: 17 февраля 2002 г.
The recently measured heat of formation Delta Hof of C60F36(g) is submitted to extensive computational treatment. The computations have been performed at the AM1, PM3 and SAM1 semiempirical quantum-chemical levels on a set of selected isomers, especially of T, C3, and D3d symmetries. The SAM1 method produces somewhat lower values than PM3 and especially AM1 (as it also does for pristine fullerenes). For example, the T isomer has the SAM1 computed value of -1293 kcal/mol, i.e., within the experimental error bars. However, the issue of isomerism should also be taken into consideration accordingly, and related kinetic aspects should be checked by the computations. Even before those two additional steps are carried out, agreement between the observed and computed values is encouraging. The reported research has been supported by the National Science, Council, Taiwan, Republic of China.
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