A MECHANISTIC STUDY ON THE REACTIONS OF VINYL CARBENE WITH HYDROGEN, CARBON MONOXIDE AND CARBON DIOXIDE: SHED LIGHT ON FURTHER MANIPULATIONS

Abstract

Density Functional calculations (DFT) have been used to explore the potential energy profiles of H 2 , CO, and CO 2 activation reactions by vinyl carbene structure 1 . The reactions of vinyl carbene 1 with CO 2 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 CO 2 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 H 2 with the required lower energy barrier. Finally, the most dominant routes are determined to be formation processes of 3 , 4 , and 10 .