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dc.contributor.author
Grudova, Mariya V.
dc.contributor.author
Gil, Diego Mauricio
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dc.contributor.author
Khrustalev, Victor N.
dc.contributor.author
Nikitina, Eugeniya V.
dc.contributor.author
Sinelshchikova, Anna A.
dc.contributor.author
Grigoriev, Mikhail S.
dc.contributor.author
Kletskov, Alexey V.
dc.contributor.author
Frontera, Antonio
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dc.contributor.author
Zubkov, Fedor I.
dc.date.available
2021-10-12T21:07:28Z
dc.date.issued
2020-12-27
dc.identifier.citation
Grudova, Mariya V.; Gil, Diego Mauricio; Khrustalev, Victor N.; Nikitina, Eugeniya V.; Sinelshchikova, Anna A.; et al.; Synthesis, X-ray characterization and theoretical study of 3 a ,6:7,9 a-diepoxybenzo [de] isoquinoline derivatives: on the importance of F⋯O interactions; Royal Society of Chemistry; New Journal of Chemistry; 44; 46; 27-12-2020; 20167-20180
dc.identifier.issn
1144-0546
dc.identifier.uri
http://hdl.handle.net/11336/143349
dc.description.abstract
The synthesis, X-ray characterization and Hirshfeld surface analysis of a series of tetrahydrodiepoxybenzo[de]isoquinoline derivatives obtained by the tandem [4+2] cycloaddition between perfluorobut-2-yne dienophile (F3C–C≡C–CF3) and a row of N,N-bis(furan-2-ylmethyl)-4-Rbenzenesulfonamides (bis-dienes, R = Me, F, Cl, Br, I) are reported in this manuscript. The implementation of kinetic/thermodynamic control allowed to obtain both “pincer”- and “domino”-types adducts in good/moderate yields. In the solid state, most of the pincer adducts form self-assembled dimers (R = Me, Cl, Br, I) and, contrariwise, the domino adducts form 1D supramolecular chains, which are described in detail herein. Remarkably, in the self-assembled dimers, bifurcated halogen bonds involving one fluorine atom of the CF3 group and both O-atoms of sulfonamide are formed, which have been analyzed using DFT calculations, QTAIM and NCIplot computational tools.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.subject
F···O INTERACTIONS
dc.subject
X-RAY STRUCTURE
dc.subject
HIRSHFELD SURFACES
dc.subject
DFT CALCULATIONS
dc.subject.classification
Química Orgánica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Synthesis, X-ray characterization and theoretical study of 3 a ,6:7,9 a-diepoxybenzo [de] isoquinoline derivatives: on the importance of F⋯O interactions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-04-28T21:04:45Z
dc.identifier.eissn
1369-9261
dc.journal.volume
44
dc.journal.number
46
dc.journal.pagination
20167-20180
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Grudova, Mariya V.. Peoples’ Friendship University; Rusia
dc.description.fil
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Orgánica; Argentina
dc.description.fil
Fil: Khrustalev, Victor N.. Peoples’ Friendship University; Rusia. Institute of Organic Chemistry ND. Zelinsky; Rusia
dc.description.fil
Fil: Nikitina, Eugeniya V.. Peoples’ Friendship University; Rusia
dc.description.fil
Fil: Sinelshchikova, Anna A.. Academy of Sciences. Frumkin Institute of Physical Chemistry and Electrochemistry; Rusia
dc.description.fil
Fil: Grigoriev, Mikhail S.. Academy of Sciences. Frumkin Institute of Physical Chemistry and Electrochemistry; Rusia
dc.description.fil
Fil: Kletskov, Alexey V.. Peoples’ Friendship University; Rusia
dc.description.fil
Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
dc.description.fil
Fil: Zubkov, Fedor I.. Peoples’ Friendship University; Rusia
dc.journal.title
New Journal of Chemistry
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/D0NJ04328A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04328a
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