Lewis acid assisted Brønsted acid catalysed decarbonylation of Isocyanates: a combined DFT and experimental study

Dasgupta, Ayan, van Ingen, Yara, Guerzoni, Michael G., Farshadfar, Kaveh, Rawson, Jeremy M., Richards, Emma, Ariafard, Alireza and Melen, Rebecca L. 2022. Lewis acid assisted Brønsted acid catalysed decarbonylation of Isocyanates: a combined DFT and experimental study. Chemistry - A European Journal , e202201422. 10.1002/chem.202201422

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Abstract

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.

Item Type:	Article
Date Type:	Published Online
Status:	In Press
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Additional Information:	License information from Publisher: LICENSE 1: URL: http://creativecommons.org/licenses/by/4.0/
Publisher:	Wiley
ISSN:	0947-6539
Date of First Compliant Deposit:	22 June 2022
Date of Acceptance:	18 May 2022
Last Modified:	31 Aug 2022 07:53
URI:	https://orca.cardiff.ac.uk/id/eprint/150644

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