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路易斯酸辅助的布朗斯特酸催化异氰酸酯脱羰反应：DFT 和实验研究的结合。

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

机构信息

Cardiff Catalysis Institute, School of Chemistry, Cardiff University main Building, Park Place, Cardiff, CF10 3AT, Cymru/Wales, United Kingdom.

Department of Chemistry, Islamic Azad University, Central TehranBranch, Poonak, Tehran, 1469669191, Iran.

出版信息

Chemistry. 2022 Aug 10;28(45):e202201422. doi: 10.1002/chem.202201422. Epub 2022 Jun 21.

DOI:10.1002/chem.202201422
PMID:35560742
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9541586/
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.

摘要

已开发出一种使用催化量的路易斯酸性硼烷实现异氰酸酯脱羰的高效温和反应方案。与异氰酸酯键合的取代基的电子性质（吸电子、电子中性和供电子）和位置控制着反应中形成的产物的链长和组成。进行了详细的 DFT 研究，以解释单/二羧酰胺化产物和苯并恶唑酮化合物的形成。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a9ca/9541586/43680767f5b1/CHEM-28-0-g008.jpg
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