Journals / Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler / 2017 / Cilt: 5 - Sayı: 1
A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS
- Pages
- 91–99
- DOI
- —
Abstract
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.
Özet
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.