From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited

Isocyanates play an essential role in modern manufacturing processes, especially in polyurethane production. There are numerous synthesis strategies for isocyanates both under industrial and laboratory conditions, which do not prevent searching for alternative highly efficient synthetic protocols. H...

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Päätekijät:	Dotsenko, V. V., Доценко, В. В.
Aineistotyyppi:	Статья
Kieli:	English
Julkaistu:	2024
Aiheet:	Quantum chemistry Phenyl isocyanates Reaction kinetics CCSD Selenium compounds Sulfur dioxide Industrial conditions Laboratory conditions Manufacturing process Catalysts
Linkit:	https://dspace.ncfu.ru/handle/123456789/27572
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id	ir-123456789-27572
record_format	dspace
spelling	ir-123456789-275722024-05-24T09:20:29Z From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited Dotsenko, V. V. Доценко, В. В. Quantum chemistry Phenyl isocyanates Reaction kinetics CCSD Selenium compounds Sulfur dioxide Industrial conditions Laboratory conditions Manufacturing process Catalysts Isocyanates play an essential role in modern manufacturing processes, especially in polyurethane production. There are numerous synthesis strategies for isocyanates both under industrial and laboratory conditions, which do not prevent searching for alternative highly efficient synthetic protocols. Here, we report a detailed theoretical investigation of the mechanism of sulfur dioxide-catalyzed rearrangement of phenylnitrile oxide into phenyl isocyanate, which was first reported in 1977. The DLPNO-CCSD(T) method and up-to-date DFT protocols were used to perform a highly accurate quantum-chemical study of the rearrangement mechanism. An overview of various organic and inorganic catalysts has revealed other potential catalysts, such as sulfur trioxide and selenium dioxide. Furthermore, the present study elucidated how substituents in phenylnitrile oxide influence reaction kinetics. This study was performed by a self-organized collaboration of scientists initiated by a humorous post on the VK social network. 2024-05-24T09:19:46Z 2024-05-24T09:19:46Z 2024 Статья Beletsan, O.B., Gordiy, I., Lunkov, S.S., ...Dotsenko, V.V. en. From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited // Physical Chemistry Chemical Physics. - 2024. - 26 (18). - pp. 13850-13861. - DOI: 10.1039/d3cp04654k https://dspace.ncfu.ru/handle/123456789/27572 en Physical Chemistry Chemical Physics application/pdf application/pdf
institution	СКФУ
collection	Репозиторий
language	English
topic	Quantum chemistry Phenyl isocyanates Reaction kinetics CCSD Selenium compounds Sulfur dioxide Industrial conditions Laboratory conditions Manufacturing process Catalysts
spellingShingle	Quantum chemistry Phenyl isocyanates Reaction kinetics CCSD Selenium compounds Sulfur dioxide Industrial conditions Laboratory conditions Manufacturing process Catalysts Dotsenko, V. V. Доценко, В. В. From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
description	Isocyanates play an essential role in modern manufacturing processes, especially in polyurethane production. There are numerous synthesis strategies for isocyanates both under industrial and laboratory conditions, which do not prevent searching for alternative highly efficient synthetic protocols. Here, we report a detailed theoretical investigation of the mechanism of sulfur dioxide-catalyzed rearrangement of phenylnitrile oxide into phenyl isocyanate, which was first reported in 1977. The DLPNO-CCSD(T) method and up-to-date DFT protocols were used to perform a highly accurate quantum-chemical study of the rearrangement mechanism. An overview of various organic and inorganic catalysts has revealed other potential catalysts, such as sulfur trioxide and selenium dioxide. Furthermore, the present study elucidated how substituents in phenylnitrile oxide influence reaction kinetics. This study was performed by a self-organized collaboration of scientists initiated by a humorous post on the VK social network.
format	Статья
author	Dotsenko, V. V. Доценко, В. В.
author_facet	Dotsenko, V. V. Доценко, В. В.
author_sort	Dotsenko, V. V.
title	From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
title_short	From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
title_full	From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
title_fullStr	From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
title_full_unstemmed	From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
title_sort	from a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited
publishDate	2024
url	https://dspace.ncfu.ru/handle/123456789/27572
work_keys_str_mv	AT dotsenkovv fromahumorousposttoadetailedquantumchemicalstudyisocyanatesynthesisrevisited AT docenkovv fromahumorousposttoadetailedquantumchemicalstudyisocyanatesynthesisrevisited
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From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited

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