| Autor: |
Krasnoukhov, V. S., Porfiriev, D. P., Zagidullin, M. V., Mebel, A. M., Azyazov, Valeriy N, Mebel, Alexander M. |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2020, Vol. 2304 Issue 1, p1-5, 5p |
| Abstrakt: |
In this paper we considered the interaction of cyclopentadienyl and indenyl radicals using ab initio quantum mechanical methods. It has been shown that the main reaction products are phenanthrene (P2p), anthracene (P1a), benzoazulenes (P3az, P3az2) and benzofulvalene (P4f). Based on the obtained refined energies and geometries of the system of indenyl and cyclopentadienyl, the rate constants for the formation of the reaction products at various pressures and temperatures were calculated using the RRKM - Master Equation System Solver. The results show that the formation of phenanthrene is preferable over the formation of anthracene due to the higher thermodynamic stability of the former. At high temperatures, the formation of the more entropically favorable product benzofulvalene takes over the reaction, despite of its higher relative energy. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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