Stable Carbenes as Structural Components of Partially Saturated Sulfur-Containing Heterocycles.

Alexander B Rozhenko, Yuliia S Horbenko, Andrii A Kyrylchuk, Evgenij V Zarudnitskii, Sergiy S Mykhaylychenko, Yuriy G Shermolovich, Andriy V Grafov

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Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

7 authors.

Alexander B RozhenkoInstitute of Organic Chemistry, National Academy of Sciences, Murmanska Str. 5, 02094 Kyiv, Ukraine.ORCID 0000-0003-4022-7851

Yuliia S HorbenkoInstitute of Organic Chemistry, National Academy of Sciences, Murmanska Str. 5, 02094 Kyiv, Ukraine.

Andrii A KyrylchukInstitute of Organic Chemistry, National Academy of Sciences, Murmanska Str. 5, 02094 Kyiv, Ukraine.ORCID 0000-0002-8845-5194

Evgenij V ZarudnitskiiInstitute of Organic Chemistry, National Academy of Sciences, Murmanska Str. 5, 02094 Kyiv, Ukraine.ORCID 0000-0003-2038-4243

Sergiy S MykhaylychenkoInstitute of Organic Chemistry, National Academy of Sciences, Murmanska Str. 5, 02094 Kyiv, Ukraine.

Yuriy G ShermolovichInstitute of Organic Chemistry, National Academy of Sciences, Murmanska Str. 5, 02094 Kyiv, Ukraine.ORCID 0000-0003-2242-873X

Andriy V GrafovDepartment of Chemistry, University of Helsinki, A.I.Virtasen Aukio 1, 00560 Helsinki, Finland.ORCID 0000-0002-7387-3676

Funding

European Commission Horizon 2020 MSCA-RISE-2016-734759, acronym VAHVISTUS

6 · The paper itself

Abstract

Recently, an unusual elongation of the C-S bond was observed experimentally for some sulfur-containing heterocycles. Using a superior ab initio (SCS-MP2/cc-pVTZ) level of theory, we showed that the phenomenon can be explained by a contribution of a donor-acceptor adduct of a carbene with an unsaturated ligand. One may achieve further elongation of the C-S bond, eventually turning it to a coordinate one, by increasing the stability of each part of the system as, e.g., in the utmost case of spiro adducts with Arduengo carbenes. The effect of carbene stability was quantified by employing the isodesmic reactions of carbene exchange.

Indexed as

ab initio calculationsbond elongationstable carbenesthiadiazolines

Identifiers

PMID35268558

DOI10.3390/molecules27051458

PMCPMC8911733

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