Articles publicats en revistes (Química Inorgànica i Orgànica)

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Cobalt-stabilized propargylic oxocarbenium ions enable direct and asymmetric nickel(II) catalyzed aldol-like reactions
(American Chemical Society, 2026-07-03) Tarrach, Xènia; O’Neill, Leah; Costa i Arnau, Anna M.; Romea, Pedro; Urpí Tubella, Fèlix; Sánchez Castillo, Laura; Berhane, Esrom; Fernández Vilana, Marc; Danczura, Emilia; Puigjaner Vallet, Ma. Cristina
We describe a direct and asymmetric aldol-like reaction between a wide range of N-acyl-1,3-oxazolidine-2-thiones and cobalt-protected propargylic acetals catalyzed by a chiral nickel(II) complex leading to syn β-alkoxy derivatives. This overcomes longstanding limitations associated with acetals from aliphatic aldehydes, selectively providing syn aldol adducts in excellent yields as single stereoisomers (dr >97:3, er up to >99:1). Furthermore, the cobalt fragment enables downstream intramolecular Pauson-Khand cyclizations, granting rapid access to densely functionalized bicyclic architectures.
Unlocking room temperature phosphorescence in dibenzothiophene-based systems via the Scholl reaction
(Elsevier B.V., 2025-07) Fabregat, Clara; Bujaldón Carbó, Roger; Garcia Amorós, Jaume; Volyniuk, Dmytro; Ghasemi, Melika; Grazulevicius, Juozas V.; Velasco Castrillo, Dolores
A family of butterfly-shaped diphenanthro[9,10-b:9′,10′-d]thiophene derivatives has been straightforwardly synthesized from tetrabromothiophene via consecutive Suzuki-Miyaura and Scholl reactions, targeting potential charge-transporting and light-emitting organic materials. Indeed, time of flight measurements displayed hole mobility values up to 4.7 × 10−5 cm2 V−1 s−1 under an applied electric field of 6 × 105 V cm−1. Spectroscopic studies showed promising photoluminescence, with quantum yields up to 27.5 % and adjustable emissions ranging from deep blue to sky blue in solution and in solid films, respectively. Moreover, the synthesized compounds revealed room-temperature phosphorescence when introduced as dopants in Zeonex films, a highly sought-after characteristic in metal- and halogen-free organic materials. This phenomenon delineates a spectral transition from deep blue to warm-white emission as the environment shifts from air-equilibrated to vacuum conditions, which entails different applications such as lighting or oxygen-sensing devices. Phosphorescence, which was further corroborated in dilute solutions of THF at 77 K, does not occur on the non-cyclized synthetic precursors, demonstrating the key role of the Scholl reaction to unlock it. These findings make evidence of the potential of this core for advancing optoelectronic device functionalities.
Supramolecular sensing with luminescent gold(I) and platinum (II) organometallics
(Elsevier B.V., 2026-03-01) Lázaro Palacios, Ariadna; Pinto Martínez, Andrea; Rodríguez Raurell, Laura
Luminescent chemosensors based on supramolecular principles provide sensitive, non-invasive detection of diverse analytes. Among non-covalent interactions, metallophilic forces, weak attractions between closed-shell metal centers, have proven effective in tuning photophysical properties. This review highlights recent advances in gold (I) and platinum(II) chemosensors, where Au(I)···Au(I) and Pt(II)···Pt(II) contacts govern sensing. Analyte binding modulates metal–metal proximity, switching luminescence via unique emissive states such as MMLCT. These interactions also drive aggregation-induced emission (AIE), vapochromism, and excimer-like emission. Applications include detecting heavy metals, anions, VOCs, PAHs, and biorelevant molecules. Overall, leveraging metallophilic interactions offers a versatile strategy for designing advanced luminescent sensors.
Exploring the toxicity of mononuclear piano-stool Ru(II) anticancer agents: A comprehensive literature review
(Elsevier B.V., 2025-11-15) Sojka, Martin; Gámez Enamorado, Patrick
Piano-stool Ru(II) complexes have emerged as a promising class of anticancer agents characterized by structural modularity and diverse cytotoxic activities. The present review consolidates over three decades of research, analyzing IC50 data for 1,449 mononuclear Ru(II) compounds across 151 cancer and healthy cell lines. The whole dataset reveals structure-activity relationships (SAR), emphasizing the role of multidentate ligands – particularly NN-, NO-, and OO-types – and ηn-rings in modulating the biological activity. Compounds with cyclopentadienyl groups often exhibit remarkable effectiveness, achieving sub-micromolar IC50 values and demonstrating efficacy against drug-resistant cancer lines. The bibliographic analysis highlights the versatility of certain ligand combinations, particularly triphenylphosphane with mono- and bidentate ligands, including bipyridine or thioacetamide motifs, which drive exceptional cytotoxic properties. Despite the extensive data set, some gaps remain as some cancer types are underrepresented, and the mechanism(s) of action of the Ru(II)-based cytotoxic agents is(are) not yet fully understood. Future possible research directions within this remarkable family of mononuclear half-sandwich Ru(II) complexes are given.
Revealing the spin structure, exchange constants and local anisotropy in nanoparticles with polarised neutron powder diffraction: Mn3O4 as case study
(Elsevier, 2026-10-01) Kibalin, Iurii; Gukasov, Arsen; Golosovsky, Igor; Roca, A. G.; López-Ortega, Alberto; Estrader i Bofarull, Marta; Hansen, Thomas C.; Puente Orench, Ines; Lelièvre-Berna, Eddy; Nogués, Josep
The functional magnetic properties of nanostructured materials can be distinctly different from their bulk counterparts. Understanding these properties is crucial for basic material science and for applications using nanostructured magnetic materials. However, determining intrinsic magnetic structures, exchange constants and local magnetic anisotropy in nanoparticles poses considerable challenges. Here, polarised neutron powder diffraction (PNPD) data, analysed in the frame of the Local Susceptibility and Model Hamiltonian approaches, is used to gain information on the contribution of the different magnetic sublattices on the magnetisation process in Mn3O4 nanoparticles in unprecedented detail. The magnetic order is found to be a Yafet-Kittel-type canted structure with inter- and intra-sublattice antiferromagnetic couplings, similar to bulk. PNPD corroborates that the c-axis is the hard-axis and the individual contributions of each magnetic site to the easy-plane magnetic anisotropy are determined. Remarkably, the analysis of the PNPD data provides the foremost determination of the microscopic magnetic parameters in nanoparticles, namely, intra- and inter- sub-lattice exchange constants and the local anisotropy parameter. The obtained values are consistent with bulk Mn3O4 experimental and theoretical results. These results open the path for the use of PNPD to gain unique magnetic information in nanostructured materials, particularly in complex, novel, or poorly understood systems.
Targeted KRASG12V Degradation in vivo Elicits Lung Adenocarcinoma Regression with Subsequent Relapse from Dysregulated Proteolysis
(American Association for Cancer Research, 2026-08-14) Martín Cardona, Albert; García-Pérez, Inés M.; San José, Sonia; Rojo, Pep; Riego Mejías, Carlos; Teodosio, Cristina; Barbosa, Bárbara M. G.; Sánchez Zarzalejo, Carolina; Folch i Casanovas, Ignasi; Odena Caballol, Antonia; Jarió Ruana, Sònia; Hijazo Pechero, Sara; Rodríguez-López, Silvia; Entrialgo-Cadierno, Rodrigo; Nokin, Marie-Julie; Muñoz Félix, José Manuel; Loa-Mesón, Diana; Guruceaga, Elisabeth; Stephan-Otto Attolini, Camille; Ambrogio, Chiara; Villanueva Garatachea, Alberto; Vicent, Silvestre; Riera Mestre, Antoni; Santamaria, David; Mayor-Ruiz, Cristina
Recent drug discovery breakthroughs led to the approval of KRASG12C inhibitors in lung adenocarcinoma (LUAD). Unfortunately, clinical responses are often hampered by the rapid resistance onset. Proteolysis-targeting chimeras (PROTACs) have emerged as promising alternatives to traditional inhibition. However, there is limited mechanistic understanding of KRAS degradation in vivo. Here, we developed a preclinical LUAD mouse model and demonstrated that targeted oncogenic KRAS degradation induces rapid tumor regression primarily due to cancer cell-autonomous mechanisms. Yet, transcriptional, histological, and immunophenotypic analyses revealed a substantial remodeling of the tumor microenvironment. Notably, disease relapse observed during prolonged PROTAC treatment stemmed mostly from proteolysis machinery dysregulation, indicating resistance mechanisms distinct from those reported upon KRAS inhibition. Collectively, these findings highlight the therapeutic potential of KRAS degradation in LUAD, providing insights into both cell-intrinsic and -extrinsic mechanisms that accompany antitumor responses and support the ongoing clinical exploration of this approach.
Transition metaldoped TiO₂ and CeO₂ photocatalysts modified with Ti₃C₂ MXene for PMS-driven advanced oxidation of pharmaceutical pollutants
(Elsevier B.V., 2025-09-26) Serafin, Jarosław; Bujaldón Carbó, Roger; Sreńscek-Nazzal, Joanna; Kałamagad, Agnieszka; Gómez, Elvira; Vendrell, Xavier; Serrà i Ramos, Albert
Pharmaceutical residues are increasingly persistent in aquatic environments due to their chemical stability andresistance to conventional wastewater treatment. To address this, we developed a two-step, performance-guidedsynthesis of TiO₂- and CeO₂-based photocatalysts: first doped with transition metals (Fe, Ni, Cu, Mo, Pd) andsubsequently modified with 2D Ti₃C₂ MXene to enhance peroxymonosulfate (PMS) activation under UV andvisible light. Among the dopants, Fe and Ni imparted the most favorable physicochemical features, includingnarrowed optical band gaps, increased oxygen vacancy concentrations, and reduced photogenerated chargerecombination, as evidenced by UV–vis, XPS, and photoluminescence analyses. Post-synthetic MXene integrationimproved interfacial charge separation and visible-light absorption, achieving >99 % total organic carbon (TOC)mineralization of a ternary pharmaceutical mixture (tetracycline, levofloxacin, and paracetamol) in real tapwater under UV irradiation. Comprehensive structural (XRD, Raman, TEM), optical (UV–vis DRS, PL), andsurface (XPS) characterizations identified the Ni–CeO₂–MXene composite as the most efficient, showing optimaldefect structure, redox activity, and electronic conductivity. The catalyst maintained >95 % activity over fivereuse cycles, with minimal leaching confirmed by ICP-OES. Post-reaction XPS revealed moderate surfacemodification (Ce4+/Ce3+ and Ni2+/Ni3+ ratios shift) without signs of structural degradation. Kinetic analysisconfirmed pseudo-first-order degradation with high rate constants and short half-lives, highlighting theirapplicability for rapid pharmaceutical mineralization. This study proposes a rational and selective approach forcoupling metal doping and 2D conductive interfaces, enabling the scalable design of stable and efficient photocatalystsfor PMS-driven advanced oxidation processes (AOPs) in water purification
MXenes: Multifunctional 2D materials for hydrogen evolution, energy storage, and carbon capture applications
(Elsevier B.V., 2025-11-01) Serafin, Jarosław; Chaitoglou, Stefanos; Farid, Ghulam; Ma, Y.; Dziejarski, Bartosz; Sánchez Niubò, Albert; Vendrell, Xavier; Amade Rovira, Roger
Ti₃C₂Tₓ MXene was synthesized by selective etching of Ti₃AlC₂ MAX phase using HF. Structural and surface properties were assessed via XRD, Raman, SEM, HRTEM, BET, and XPS, confirming Al removal, interlayer expansion, and functionalization with single bondF, –OH, and = O groups. The resulting MXene exhibited a specific surface area of 26.7 m2/g and pore size of 16.2 nm. A single batch was deployed in three applications: as an HER electrocatalyst in 1 M H₂SO₄, achieving −511 mV onset potential, 190 mA cm−2 at −760 mV, and a Tafel slope of 184 mV dec−1; as a supercapacitor electrode in 3 M KOH, with areal capacitance of 411.1 mF cm−2 and 86.9 % diffusion-controlled contribution; as a CO₂ adsorbent, achieving uptakes of 0.80 and 0.66 mmol g−1 at 0 °C and 25 °C, respectively. Adsorption data fitted best to the Radke–Prausnitz isotherm, indicating mixed physisorption–chemisorption. A techno-economic analysis yielded a production cost of ~2.83 €/g. These results demonstrate the multifunctionality and scalability of Ti₃C₂Tₓ MXene as a good material for hydrogen generation, energy storage, and carbon capture.
Coupling TiO2 with Nb carbide-based materials for H2 photoproduction: From 3D carbides to 2D MXenes
(Elsevier B.V., 2025) Sánchez Ruiz, Adrià; Escolano Casado, Guillermo; Bania, Margarita; Koning, Matthijs; Serafin, Jarosław; Ramírez de la Piscina, Pilar; Mino, Lorenzo; Homs Martí, Narcís
In this work we coupled 3D Nb carbide, ternary layered NbMAX, and 2D NbMXene with TiO2, developing new photocatalysts for the renewable H2 production from ethanol aqueous solutions. A new preparation method of Nb2CTx MXene is reported; the hydrothermal method proposed uses NH3(aq) and avoids the utilization of hazardous HF or a strong acid and fluoride salts. After thorough characterization of the structural and physico-chemical features of the materials, their photocatalytic performance has been related to their photoelectrochemical properties. Moreover, the interaction of the reactant molecules with the TiO2-based composites and their evolution under UV irradiation has been investigated by in situ IR spectroscopy. All composites showed a higher H2 production rate and a higher lifetime of photogenerated charges (h+/e-) than TiO2. The Nb2CTx-containing photocatalyst showed the best H2 production yield, both in gas and liquid phase, owing to a very efficient transfer of the photogenerated electrons from the TiO2 conduction band to the MXene phase, decreasing the rate of charge recombination and favoring the H2 formation. The H2 production of NbMXene/TiO2 was more than 3.5 times that of TiO2 and showed a stable behavior at least up to 7 h with light on/light off cycles.
New UB006 derivatives with a higher solubility and cytotoxic activity in ovarian cancer cells
(MDPI, 2025-01-31) Reina del Pozo, Manuel; Ariza Piquer, Xavier; Serra i Cucurull, Dolors; García Gómez, Jordi; Herrero Rodríguez, Laura
Background/Objectives: The compound (±)-UB006 ((4SR,5SR)-4 (hydroxymethyl)- 3-methylene-5-octyldihydrofuran-2(3H)-one) is a promising anti-cancer molecule. The enantiomer (–)-UB006 displays a potent cytotoxic effect in several tumor cell lines, particularly the ovarian cancer OVCAR-3 cell line, with a 40-fold increase in potency compared with the fatty acid synthase (FAS) inhibitor C75. Furthermore, in vivo, (–)-UB006 reduced the tumor burden in neuroblastoma xenografts. This effect was attributed to FAS inhibition and upregulation of apoptotic markers. However, CoA adducts of UB006 presented low solubility. Methods: We synthesized several (±)-UB006 derivatives by elongating the carbon chain of the primary alcohol and/or by adding hydroxyl groups with the aim of finding more potent and soluble anti-cancer compounds. Results: Our results showed a decrease in cytotoxicity when the carbon chain was elongated by more than two carbons. However, ethyl or propyl polyhydroxylated four-branched compounds showed an increased or maintained potency and solubility. The most promising compound was (±)-UB035 (IC50: 2.1 ± 0.2 µM), with a 2.5-fold increase in cytotoxicity in the OVCAR-3 cell line and a >4-fold increase in solubility (>2 mM) compared with (±)-UB006.
Conformational free energy landscape of β-glucose in the gas phase and aqueous solution: Energetic, structural, and electronic changes
(American Chemical Society, 2025-05-09) Liao, Qinghua; Morais, Manuela; Rovira i Virgili, Carme; Nin Hill, Alba
The conformational flexibility of β-glucose is critical for the enzymatic breakdown of carbohydrates such as cellulose and starch. Detailed knowledge of its ring conformations supports the rational design of therapeutic agents and functional molecules, including glucosidase activity-based probes. Although quantum mechanical methods have been employed to study β-glucose conformations, a comprehensive analysis of the Cremer–Pople conformational space, particularly accounting for solvent effects, remains incomplete. Using density functional theory (DFT), we systematically characterize β-glucose conformations in both gas and aqueous phases. We apply three metadynamics approaches ─ standard, well-tempered, and parallel bias ─ using Cremer–Pople polar coordinates and ring dihedral angles as collective variables. Consistent conformational stability trends are observed across methods and environments. In both gas and aqueous phases, the free energy landscape (FEL) identifies the 4C1 chair as the global minimum, followed by equatorial conformers and the inverted 1C4 chair, which is less stable in solution than in the gas phase. In the gas phase, the most stable distorted conformers (in the 2SO –B3,O – 1S3 region) exhibit structural and electronic features characteristic of an oxocarbenium ion, including a high C1–O1/C1–O5 bond length ratio, a pronounced anomeric effect, and negative charge accumulation at O1 and O5. These features are significantly diminished in aqueous solution, suggesting that the gas-phase FEL better reflects the conformational preferences of the saccharide at the -1 subsite in enzyme–substrate complexes of glucosidases. These findings provide a valuable framework for investigating saccharide conformations, establishing β-glucose as a model system for computational and methodological benchmarking.
Probing the Lewis Acidity of Boronic Acids through Interactions with Arene Substituents
(Wiley-VCH, 2021-12-27) Jian, Jie; Hammink, Roel; McKenzie, Christine J.; Bickelhaupt, F. Matthias; Poater i Teixidor, Jordi; Mecinović, Jasmin
Boronic acids are Lewis acids that exist in equilibrium with boronate forms in aqueous solution. Here we experimentally and computationally investigated the Lewis acidity of 2,6-diarylphenylboronic acids; specially designed phenylboronic acids that possess two flanking aromatic rings with tunable aromatic character. Hammett analysis of 2,6-diarylphenylboronic acids reveals that their Lewis acidity remains unchanged upon the introduction of EWG/EDG at the distant para position of the flanking aromatic rings. Structural and computational studies demonstrate that polar-π interactions and solvation effects contribute to the stabilization of boronic acids and boronate forms by aromatic rings. Our physical-organic chemistry work highlights that boronic acids and boronates can be stabilized by aromatic systems, leading to an important molecular knowledge for rational design and development of boronic acid-based catalysts and inhibitors of biomedically important proteins.
Continuous Shape Measures Study of the Coordination Spheres of Actinide Complexes. Part 1: Low Coordination Numbers
(Wiley-VCH, 2021-07-26) Álvarez, Santiago (Álvarez Reverter)
Structural analyses of a large set of molecular structures of actinide compounds allow us to establish trends for stereochemical preferences, common distortion paths, geometrical constraints imposed by different ligand topologies, and the existence of incipient bonds or of Van der Waals intramolecular interactions on purportedly vacant coordination sites. In this study the relative abundance of coordination numbers in actinide chemistry appears to be on average higher than that among the lanthanides. The detailed continuous shape measures study of normalized coordination polyhedra with coordination numbers between 1 and 6 presented here is based on more than 1,800 solid state and gas phase structural data sets.
The Coordinate Reaction Model: An Obstacle to Interpreting the Emergence of Chemical Complexity
(Wiley-VCH, 2021-07-14) Ribó i Trujillo, Josep M.; Hochberg, David
The way chemical transformations are described by models based on microscopic reversibility does not take into account the irreversibility of natural processes, and therefore, in complex chemical networks working in open systems, misunderstandings may arise about the origin and causes of the stability of non-equilibrium stationary states, and general constraints on evolution in systems that are far from equilibrium. In order to be correctly simulated and understood, the chemical behavior of complex systems requires time-dependent models, otherwise the irreversibility of natural phenomena is overlooked. Micro reversible models based on the reaction-coordinate model are time invariant and are therefore unable to explain the evolution of open dissipative systems. The important points necessary for improving the modeling and simulations of complex chemical systems are: a) understanding the physical potential related to the entropy production rate, which is in general an inexact differential of a state function, and b) the interpretation and application of the so-called general evolution criterion (GEC), which is the general thermodynamic constraint for the evolution of dissipative chemical systems.
Photoredox Dual Catalysis: A Fertile Playground for the Discovery of New Reactivities
(Wiley-VCH, 2021-06-30) Mastandrea, Marco M.; Pericàs i Brondo, Miquel A. (Miquel Àngel)
The last fifteen years have witnessed the advent of photoredox catalysis as a powerful tool for the generation of radical species under mild, controlled conditions. The exploitation of visible light as a sustainable and cheap source of energy has enabled the resurgence of classical radical chemistry as well as the discovery of several new transformations. At the same time, many research groups have demonstrated the easy implementation of dual catalytic protocols, further extending the range of accessible reactivities. In particular, the merging of photoredox and organocatalysis has allowed to involve radical species in asymmetric transformations, while metallaphotoredox has given access to odd-electron reactivity in transition metal catalysis. In this minireview, after a quick look at the basic principles of photoredox catalysis, we will describe the seminal works of the field furnishing a focus on the proposed reaction mechanism.
Stereocontrolled aldol-like reactions involving oxocarbenium intermediates
(Georg Thieme Verlag, 2024-08) Galeote, Oriol; Kennington, Stuart C. D.; Mellado, Miguel; Costa Arnau, Anna Maria; Romea, Pedro; Urpí Tubella, Fèlix
Oxocarbenium cations are key intermediates for the stereocontrolled construction of carbon–carbon bonds. In particular, we have developed a wide range of stereoselective aldol-like processes that take advantage of the high reactivity of the oxocarbenium species arising from acetals, glycals, and orthoesters with metal enolates. This Account describes the development and optimization of such processes, together with other significant contributions, with a particular emphasis on their application to the synthesis of natural products.
Asparagine tautomerization in glycosyltransferase catalysis. The molecular mechanism of protein O-fucosyltransferase 1
(American Chemical Society, 2021-07-23) Piniello, Beatriz; Lira-Navarrete, Erandi; Takeuchi, Hideyuki; Takeuchi, Megumi; Haltiwanger, Robert S.; Hurtado Guerrero, Ramón; Rovira i Virgili, Carme
O-glycosylation is a post-translational protein modification essential to life. One of the enzymes involved in this process is protein O-fucosyltransferase 1 (POFUT1), which fucosylates threonine or serine residues within a specific sequence context of epidermal growth factor-like domains (EGF-LD). Unlike most inverting glycosyltransferases, POFUT1 lacks a basic residue in the active site that could act as a catalytic base to deprotonate the Thr/Ser residue of the EGF-LD acceptor during the chemical reaction. Using quantum mechanics/molecular mechanics (QM/MM) methods on recent crystal structures, as well as mutagenesis experiments, we uncover the enzyme catalytic mechanism, revealing that it involves proton shuttling through an active site asparagine, conserved among species, which undergoes tautomerization. This mechanism is consistent with experimental kinetic analysis of Caenorhabditis elegans POFUT1 Asn43 mutants, which ablate enzyme activity even if mutated to Asp, the canonical catalytic base in inverting glycosyltransferases. These results will aid inhibitor development for Notch-associated O-glycosylation disorders.
Methyl Groups as Hydrogen Bond Acceptors via Their sp3 Carbon Atoms
(American Chemical Society, 2021-10-06) Loveday, Oliver; Echeverría, Jorge
We report herein a combined structural and theoretical study of a novel hydrogen bond in which a methyl group, when bound to an electropositive atom E, acts as the acceptor via its carbon atom. A significant number of experimental examples of such interactions have been retrieved from the Cambridge Structural Database, showing a clear trend toward a linear arrangement of the two interacting groups (E–CH3···H–Y) as the interatomic distance shortens. The hydrogen bond has been further investigated by means of different computational techniques in order to assess its strength and nature. We have also unveiled, by means of natural bond orbital analysis, a charge transfer from a σ(E–C) bonding orbital of the methyl group to a σ* antibonding H–Y orbital.
Heteronuclear Complexes Containing Pt(II) and Ag(I) Centers: Application to Efficient Light-Emitting Electrochemical Cells
(American Chemical Society, 2025-05-19) Lázaro Palacios, Ariadna; Crespo, Manuel; Pander, Piotr; Dias, Fernando B.; Rodríguez Raurell, Laura
We report the synthesis of novel ionic heteronuclear Pt(II)−Ag(I) complexes derived from Pt(NCN)-CCR precursors (R= aryl), where Ag+ ions coordinate to the acetylene groups. The photophysical investigation reveals a complex interplay of emissions: 3MLCT and 3LC states from the Pt(NCN) units, 3LC emissions from the R aryl groups, and 3MMLCT emissions arising from aggregated Pt(NCN)-X units in the solid state. These complexes exhibit photoluminescence in the range of 650−750 nm, predominantly from 3MMLCT states facilitated by short Pt···Pt contacts. Utilizing complex 4c (R = phenanthryl) as the ionic emitter in proof-of-concept LEECs, we achieved a maximum EQE of 4.1% and a luminance of nearly 2000 cd m−2. These results represent one of the highest-performing LEECs incorporating Pt(II)-based phosphorescent complexes, underscoring their potential in light-emitting applications.
Tuning luminescence in gold(I)-phosphine complexes: structural, photophysical, and theoretical insights
(Royal Society of Chemistry, 2025-01-22) Atencio, P. Anyie; Burguera, Sergi; Zhuchkov, George; Aquino Samper, Araceli de; Ward, Jas S.; Rissanen, Kari; Lima, João Carlos; Angurell Purroy, Inmaculada; Frontera, Antonio; Rodríguez Raurell, Laura
Gold(I) complexes featuring phosphine ligands functionalized with chromophores such as triphenylene, phenanthrene, and carbazole were synthesized and systematically studied to explore the relationship between molecular structure and luminescence properties. Comprehensive photophysical characterization revealed that the coordination environment and chromophore positioning significantly influence intersystem crossing, phosphorescence, and aggregation behavior. In solution, aggregation-induced phenomena were probed using computational tools, including density functional theory (DFT) and noncovalent interaction (NCI) analysis, revealing diverse π-stacking and Au⋯π interactions. Distinct photophysical trends were identified among the three series of compounds, with triphenylene derivatives exhibiting aggregation-induced emission broadening and phenanthrene derivatives showing strong heavy atom effects. The combination of experimental and theoretical insights provides a foundation for designing luminescent materials with tunable properties for optoelectronic applications.

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