Xavi Ribas

Understanding the Dynamics of Mechanically Interlocked Molecular Systems via Metadynamics Simulations

Clara Sabrià, Luigi Leanza, Massimo Delle Piane, Max von Delius et autres

Mechanically interlocked molecules, such as rotaxanes and catenanes, display complex internal dynamics and reciprocal motions that are central to their use as artificial molecular machines. Revealing how these motions occur, the key interactions, and the rate-limiting steps determining their kinetics is essential …

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Fullerene–encapsulating Matryoshkas: from molecular subcomponents mobility to charge carrier dynamics

Clara Sabrià, Simon Zank, Massimo Delle Piane, Valentina Iannace et autres

Supramolecular host-guest systems possess fascinating properties arising from the confinement and relative motions of molecules in cavities, which are often difficult to characterize and understand, particularly as molecular complexity increases. Due to their hierarchical and relatively rigid multi-level structure, supramolecular Matryoshka architectures …

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Research data supporting: "Supramolecular Three-shell Matryoshkas: from Atomistic-level characterization of Molecular and Supramolecular Mobility to Charge-Carrier Dynamics"

Clara Sabrià, Simon Zank, Massimo Delle Piane, Valentina Iannace et autres

This repository contains the set of data and the code to reproduce the Molecular Dynamics (MD) and Metadynamics results shown in: ''Supramolecular Three-shell Matryoshkas: from Atomistic-level characterization of Molecular and Supramolecular Mobility to Charge-Carrier Dynamics"

es, gb, it, de (code pays fourni par la source)

Research data supporting: "Supramolecular Three-shell Matryoshkas: from Atomistic-level characterization of Molecular and Supramolecular Mobility to Charge-Carrier Dynamics"

Clara Sabrià, Simon Zank, Massimo Delle Piane, Valentina Iannace et autres

This repository contains the set of data and the code to reproduce the Molecular Dynamics (MD) and Metadynamics results shown in: ''Supramolecular Three-shell Matryoshkas: from Atomistic-level characterization of Molecular and Supramolecular Mobility to Charge-Carrier Dynamics"

es, gb, it, de (code pays fourni par la source)

Boron-to-gold transmetalation: a useful platform for gold( iii ) cyclometalation

Doriane Chauvin, Jaime Martín, Beatriz Pires Alves, Pau Font et autres

Boron-to-gold transmetalation represents a fundamental step in the generation of organogold species, yet its potential for constructing complex architectures remains underexplored. Here, we harness this elementary step to devise a general platform for the synthesis of mono- and bis-cyclometalated gold(iii) complexes. The …

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Versteifte Qubit‐Kandidaten in einem Cu‐Porphyrin‐Nanoreifen: Dipolkopplung in Spinpaaren und spinpolarisierter Grundzustand

Xingmao Chang, Ashley J. Redman, Linda Zedler, Louis Blechschmidt et autres

Zusammenfassung Die präzise Kontrolle über Position und Orientierung von Spinzentren bei der Assemblierung molekularer Qubit‐Kandidaten ist eine zentrale Herausforderung für die Synthese. Wir zeigen, dass die hohe Steifigkeit stark gespannter Makrozyklen aus der Cycloparaphenylene‐Familie zu ausgeprägten Spin‐Spin‐ und Licht‐Spin‐Wechselwirkungen führt, weshalb solche …

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Rigidifying Qubit Candidates in a Cu‐Porphyrin Nanohoop: Dipolar Coupling in Spin Pairs and Spin‐Polarized Ground State

Xingmao Chang, Ashley J. Redman, Linda Zedler, Louis Blechschmidt et autres

Abstract Assembling molecular qubit candidates with precise control over the position and orientation of spin centers is an important contemporary challenge for synthesis. In this work, we show that the rigidity of highly strained macrocycles from the cycloparaphenylene family gives rise to …

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Peculiarities in the infrared emission of PAH-C$_{60}$ adducts

Ransel Barzaga, Boutheı̈na Kerkeni, D. A. García–Hernández, Xavi Ribas et autres

The coexistence of PAHs and the C$_{60}$ fullerene in different astrophysical environments can give rise to the formation of new complex species denoted as PAH-C$_{60}$ adducts, which may contribute to the infrared (IR) emission observed. These PAH-C$_{60}$ adducts have been previously reported …

Supramolecular Length-Dependent Encapsulation of C90, C100, C120, and C130: a Shape-Selective Approach to Fullertube Purification

Valentina Iannace, Clara Sabrià, Ferran Feixas, Steven Stevenson et autres

There are no studies on the supramolecular encapsulation of the newly discovered [5,5]C 90, -C 100, -C 120, and -C 130 fullertubes, a family of fixed diameter allotropic carbons differing by symmetry and nanotubular length. This permits an opportunity to probe their …

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Shortcut to Highly Fluorescent Perylene Derivatives: From Fluoranthene Fissure‐Coupling to Late‐Stage Aromatic Extension

Lorena Capdevila, Judith Sala, Cristina Berga, Araceli de Aquino et autres

Access to extended perylene‐based nanographenes (NGs) is severely limited and involves tedious multi‐step synthetic procedures. Here a two‐step synthesis shortcut to highly soluble, bent, and extended perylene‐based NGs from a nonperylene aromatic homologation precursor is reported. Moreover, the resulting scaffold, tetraphenyldibenzoperiflanthene (DBP), …

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Excision of organic macrocycles from covalent organic frameworks

Roberto Sánchez‐Naya, Juan Pablo Cavalieri, Jorge Albalad, Alba Cortés‐Martínez et autres

Molecules are typically synthesized through stepwise processes involving chemical reactions between simple molecular precursors. Here, we report an advance in the synthesis of new organic molecules based on the approach of clip-off chemistry, in which molecules are excised from ordered, extended organic …

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Mechanism of Gold-Catalyzed Arylation-Lactonization: A Density Functional Theory Study on the Role of the (MIC^N)AuCl Complex in Au(I)/Au(III) Catalysis

Roger Monreal‐Corona, Xavi Ribas, Anna Pla‐Quintana, Albert Poater

High Resolution Image Download MS PowerPoint Slide Gold-catalyzed redox transformations via Au(I)/Au(III) cycles offer efficient oxidative addition and reductive elimination under mild, oxidant-free conditions. Recent studies highlight the role of hemilabile mesoionic carbene (MIC) ligands in stabilizing key intermediates. Using DFT, we …

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