In this work, DFT calculations using ab-initio molecular dynamics have been carried out that support the presence of a PTSB in Pd catalyzed allylic halide activation directly influencing product ...

The energy level was analyzed to help further research. In addition, it was made to help understanding through calculation of allyl halide substitution of palladium with rigid ligands. All interested ...

In allylic halides, halogen atom is bonded to sp3 hybridised carbon atom next to carbon-carbon double bond. In vinylic halides, halogen atom is bonded to sp2 hybridised carbon atom of a carbon ...