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

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http://hdl.handle.net/10256/21358

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Títol:: 3D and 2D aromaticies like oil and water in the case of benzocarborane derivatives
Matèria:: Orbitals moleculars; Molecular orbitals; Aromaticitat (Química); Aromaticity (Chemistry)
Descripció:: 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; 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
Font:: Nature Communications, 2022, vol. 13, art.núm. 3844; Articles publicats (D-Q); 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
Idioma:: English
Relació:: info:eu-repo/semantics/altIdentifier/doi/10.1038/s41467-022-31267-7; info:eu-repo/semantics/altIdentifier/eissn/2041-1723; 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/
Autor/Productor:: Poater i Teixidor, Jordi; Viñas, Clara; Solà i Puig, Miquel; Teixidor Bombardó, Francesc
Editor:: Nature Publishing Group
Altres col·laboradors/productors:: Agencia Estatal de Investigación
Drets:: Reconeixement 4.0 Internacional; http://creativecommons.org/licenses/by/4.0; info:eu-repo/semantics/openAccess
Data:: 2022-07-04
Tipus de recurs:: info:eu-repo/semantics/article; info:eu-repo/semantics/publishedVersion; peer-reviewed
Format:: application/pdf

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