Lewis Acid Assisted Brønsted Acid Catalysed Decarbonylation of Isocyanates: A Combined DFT and Experimental Study.

Ayan DasguptaYara van IngenMichael G GuerzoniKaveh FarshadfarJeremy M RawsonEmma RichardsAlireza Ariafard Rebecca L Melen

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2022)

An efficient and mild reaction protocol for the decarbonylation of isocyanates has been developed using catalytic amounts of Lewis acidic boranes. The electronic nature (electron withdrawing, electron neutral, and electron donating) and the position of the substituents (ortho/meta/para) bound to isocyanate controls the chain length and composition of the products formed in the reaction. Detailed DFT studies were undertaken to account for the formation of the mono/di-carboxamidation products and benzoxazolone compounds.

Keyphrases

electron transfer
density functional theory
solar cells
molecular docking
crystal structure
electron microscopy
ionic liquid
biofilm formation
escherichia coli
molecular dynamics
case control