dc.creatorOlea Ulloa, Carolina
dc.creatorAttia, Amr A.A.
dc.creatorLupan, Alexandru
dc.creatorKing, R. Bruce
dc.creatorMuñoz-Castro, Alvaro
dc.date2024-06-19T05:01:02Z
dc.date2024-06-19T05:01:02Z
dc.date2024
dc.date.accessioned2024-07-17T21:10:27Z
dc.date.available2024-07-17T21:10:27Z
dc.identifier10.1016/j.inoche.2023.111680
dc.identifier13877003
dc.identifierhttps://hdl.handle.net/20.500.12728/11428
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9508877
dc.descriptionThe favorable coordination of two P4 units to a coinage metal center, given by [M(η2–P4)2]+ and [P(P4)2]+ clusters, offers an interesting template for evaluating how two spherical aromatic units interact when bridged by either a metal or a main-group element center. Our results indicate a M+–(P4)2 stabilization trend in the order Au > Cu > Ag, involving mainly electrostatic character, followed by a sizable contribution from covalent (orbital) character, with a slight London dispersion type stabilization. The coordination scheme is based on a σ- M+←(η2-P4)2 charge transfer, followed by σ-metal-to-ligand backbonding, in addition to a set of two σ-ligand-to-metal and π-ligand-to-metal charge transfer bonds. Such structural features bring together two spherical aromatic P4 units, leading to the formation of a dual aromatic cluster mediated by a coinage metal center, i.e. two independent aromatic units within the same cluster. However, in [P(P4)2]+ involving stronger covalent P4–P bonds, the spherical aromatic character decreases, owing to the larger distortion of the P4 units, as result of the larger bonding interaction towards the central P atom. Hence, the coordination towards a coinage metal center of the P4 unit incorporates multiple aromatic units into a single molecular entity. This provides a model to envisage larger connected spherical-aromatic species serving as building blocks while retaining their inherent characteristics. © 2023 Elsevier B.V.
dc.descriptionFondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1221676)
dc.formatapplication/pdf
dc.languageen
dc.publisherElsevier B.V.
dc.titleDual spherical-spherical aromaticity in [M(η2-P4)2]+ (M = Cu, Ag, Au) and [P(P4)2]+. Evaluation of bonding nature and spherical aromatic character of the P4 aggregates from DFT calculations
dc.typeArticle


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