A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS
Density Functional calculations (DFT) have been used to explore the potential energy profiles of H2, CO, and CO2 activation reactions by vinyl carbene structure 1. The reactions of vinyl carbene 1 with CO2 was proposed to yield a variety of possible products (3−5) depending on its selectivity. The D...
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| Format: | Article |
| Language: | English |
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Anadolu University
2017-04-01
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| Series: | Anadolu University Journal of Science and Technology: B Theoretical Sciences |
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| Online Access: | http://dergipark.gov.tr/aubtdb/issue/27532/287468?publisher=anadolu |
| Summary: | Density
Functional calculations (DFT) have been used to explore the potential energy
profiles of H2, CO, and CO2 activation reactions by vinyl
carbene structure 1. The reactions
of vinyl carbene 1 with CO2
was proposed to yield a variety of possible products (3−5) depending on
its selectivity. The DFT calculations established that the proposed reactions
of 1 with CO2 proceed
in a concerted or stepwise manners to form 3 and 5. However, that of CO reaction occur in only concerted
fashion for the proposed products 15 and 16. Furthermore, the compound 1 is found to be most reactive
than 5 and 16 towards H2 with the required lower energy
barrier. Finally, the most dominant routes are determined to be formation
processes of 3, 4, and 10. |
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| ISSN: | 2146-0272 2146-0191 |