On the competition between six-membered and five-membered NHC towards alane centered ring expansion.

Kajal Balayan Himanshu Sharma Kumar VankaSapna RavindranathanRajesh G Gonnade Sakya S Sen

Published in: Chemical communications (Cambridge, England) (2023)

The combination of 6-SIDipp·AlH 3 (1) and 5-IDipp resulted in the ring expansion of 6-NHC, while the five-membered NHC remained unchanged, which was subsequently explained by DFT studies. Besides, the substitution chemistry of 1 was also studied with TMSOTf and I 2 , which gave rise to the substitution of a hydride by triflate or iodide ligands.

Keyphrases

molecular docking
density functional theory
case control
drug discovery