3D and 2D aromaticies like oil and water in the case of benzocarborane derivatives

dc.contributor.author
Poater i Teixidor, Jordi
Viñas, Clara
Solà i Puig, Miquel
Teixidor Bombardó, Francesc
dc.date.accessioned
2022-07-18T09:07:10Z
dc.date.available
2022-07-18T09:07:10Z
dc.date.issued
2022-07-04
dc.identifier.uri
http://hdl.handle.net/10256/21358
dc.description.abstract
A large number of 2D/2D and 3D/3D aromatic fusions that keep their aromaticity in the fused compounds have been synthesized. In addition, we have previously proven the electronic relationship between the 3D aromaticity of boron hydrides and the 2D aromaticity of PAHs. Here we report the possible existence of 3D/2D aromatic fusions that retain the whole aromaticity of the two units. Our conclusion is that such a 3D/2D aromatic combination is not possible due to the ineffective overlap between the π-MOs of the planar species and the n + 1 molecular orbitals in the aromatic cage that deter an effective electronic delocalization between the two fused units. We have also proven the necessary conditions for 3D/3D fusions to take place, and how aromaticity of each unit is decreased in 2D/2D and 3D/3D fusions
dc.description.sponsorship
This work has been supported by the Ministerio de Ciencia e Innovación of Spain (Projects PID2020-113711GB-I00 (M.S.), PID2019-106830GB-I00 (J.P.), PID2019- 106832RB-100 (C.V. and F.T.) and MDM-2017-0767 (J.P.)) and the Generalitat de Catalunya (projects 2017SGR39 (M.S.), 2017SGR1720 (C.V. and F.T.) and 2017SGR348 (J.P.)). Excellent service by the Supercomputer center of the Consorci de Serveis Universitaris de Catalunya (CSUC) is gratefully acknowledged
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Nature Publishing Group
dc.relation.isformatof
Reproducció digital del document publicat a: https://doi.org/10.1038/s41467-022-31267-7
dc.relation.ispartof
Nature Communications, 2022, vol. 13, art.núm. 3844
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Reconeixement 4.0 Internacional
dc.rights.uri
http://creativecommons.org/licenses/by/4.0
dc.source
Poater i Teixidor, Jordi Viñas, Clara Solà i Puig, Miquel Teixidor Bombardó, Francesc 2022 3D and 2D aromaticies like oil and water in the case of benzocarborane derivatives Nature Communications 13 art.núm. 3844
dc.subject
Orbitals moleculars
Molecular orbitals
Aromaticitat (Química)
Aromaticity (Chemistry)
dc.title
3D and 2D aromaticies like oil and water in the case of benzocarborane derivatives
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
https://doi.org/10.1038/s41467-022-31267-7
dc.identifier.idgrec
035473
dc.contributor.funder
Agencia Estatal de Investigación
dc.type.peerreviewed
peer-reviewed
dc.relation.FundingProgramme
Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020
dc.relation.ProjectAcronym
DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO
dc.identifier.eissn
2041-1723
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