Please use this identifier to cite or link to this item:
http://rdu.iquimica.unam.mx/handle/20.500.12214/1256
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.rights.license | http://creativecommons.org/licenses/by-nc-nd/4.0 | es_MX |
dc.creator | José Enrique Barquera-Lozada | - |
dc.date.accessioned | 2020-04-13T18:22:46Z | - |
dc.date.available | 2020-04-13T18:22:46Z | - |
dc.date.issued | 2020 | - |
dc.identifier.uri | http://rdu.iquimica.unam.mx/handle/20.500.12214/1256 | - |
dc.description.abstract | Allenes (carbodicarbenes) and [3]cumulenes are linear carbon chains that can be bent when the terminal group has a strong carbene nature. This bending can be quite pronounced in allenes but not in [3]cumulenes. In this study, how N-heterocyclic or cyclic (alkyl)(amino) carbene (NHC and CAAC, respectively) terminal groups can modify the linear structure of [n]cumulenes has been analyzed. A low pi acidity of the terminal carbene affects the linearity of [2n]cumulenes. Indeed, it has been found that the NHC [4]cumulene is extremely bent, contrary to classical [4]cumulenes. The predicted NHC [4]cumulene or tricarbodicarbene has two lone pairs and the pi electrons are delocalized over the whole molecule. More significantly, DFT calculations have shown that this bent [4]cumulene is very stable, considerably more so than the corresponding [3]cumulene, which has been elusive to synthesize. Remarkably, calculations have shown that all the NHC [2n]cumulenes are more than 25 kcal mol(-1) more stable than the [2n-1]cumulenes. | es_MX |
dc.language.iso | eng | es_MX |
dc.relation.uri | https://chemistry-europe.onlinelibrary.wiley.com/journal/15213765 | es_MX |
dc.rights | info:eu-repo/semantics/closedAccess | es_MX |
dc.source | Chemistry- a European Journal (ISSN 0947-6539) 26, 20, 4633-4639 | es_MX |
dc.title | How to bend a cumulene | es_MX |
dc.type | info:eu-repo/semantics/article | es_MX |
dc.creator.id | info:eu-repo/dai/mx/orcid/0000-0002-9668-5328 | es_MX |
dc.subject.cti | info:eu-repo/classification/cti/2 | es_MX |
dc.subject.keywords | Carbenes | es_MX |
dc.subject.keywords | Carbon | es_MX |
dc.subject.keywords | Cumulenes | es_MX |
dc.subject.keywords | Density functional calculations | es_MX |
dc.subject.keywords | Nitrogen heterocycles | es_MX |
dc.type.uri | https://doi.org/10.1002/chem.202000025 | es_MX |
Appears in Collections: | Artículos |
Files in This Item:
There are no files associated with this item.
Items in RI-IQUNAM are protected by copyright, with all rights reserved, unless otherwise indicated.