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Inhibitory effect of Zn2+ on the chaināinitiation process of cumene oxidation.
- Source :
-
International Journal of Quantum Chemistry . 11/5/2021, Vol. 121 Issue 21, p1-7. 7p. - Publication Year :
- 2021
-
Abstract
- Carbon nanotubes (CNTs) have excellent catalytic activity in liquid phase reaction, especially in aerobic oxidation of cumene. In previous work, the conversion of cumene was 41.8% and the selectivity of cumene hydroperoxide was 71.5%, which was catalyzed by CNTs. But a small amount of impurity Zn2+ totally blocked up the aerobic oxidation of cumene that catalyzed by CNTs, which is an unexpected discovery. By analyzing the catalytic mechanism of CNTs, the inhibition effect of Zn2+ is locked on the abstraction of H atom from cumene. The inhibition of Zn2+ is confirmed in two effects by density functional theory calculations. First, due to the strongly coordination of active oxygen species (ROS) by Zn2+, the energy barrier of initial reaction increases to 1.90 eV, which is nearly 4 times higher than that of the only ROS promotedāprocess. Second, the interaction of Zn2+ and RO· or ROO· to inhibits the chain propagation reaction of free radicals. This work precisely demonstrates that the inhibition effect of Zn2+ on initial reaction of cumene. The most significant thing is that the effect of metallic heteroatoms is not negligible in organic oxidation reaction. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 121
- Issue :
- 21
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 152574403
- Full Text :
- https://doi.org/10.1002/qua.26780