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View article: Emission Using <i>Adaptable</i> Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case
Emission Using <i>Adaptable</i> Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case Open
In this contribution, we describe how our methodology of tuning adaptable range separated hybrids (RSHs), recently developed to accurately predict absorption energy associated with charge transfer (CT) excitations, can be extended to take …
View article: Photochemical activation of pincer-ligated phosphoranides: mechanistic insight for reduction of aryl halides
Photochemical activation of pincer-ligated phosphoranides: mechanistic insight for reduction of aryl halides Open
Pincer-ligated phosphoranides are an underexplored subclass of main-group compounds. Upon irradiation, these anions undergo SET reactions with aryl halides via EDA complexes, revealed by electrochemical and TD-DFT studies.
View article: Adaptable Range-Separated Hybrids for the Description of Excited States: Tuning the Range Separation Parameter on Effective Charge Transfer Distance
Adaptable Range-Separated Hybrids for the Description of Excited States: Tuning the Range Separation Parameter on Effective Charge Transfer Distance Open
In this contribution, we describe a novel approach, rooted in the time-dependent density functional theory, enabling to adapt range-separated hybrids (RSHs) to correctly describe excited states (ESs) of inter- and intramolecular charge tra…
View article: Sensing diclofenac with DNA aptamers: an atomistic picture from molecular modelling
Sensing diclofenac with DNA aptamers: an atomistic picture from molecular modelling Open
We developed a combined docking and classical molecular dynamics approach to study the origin of the sensitivity of an aptamer engineered to target diclofenac. Our simulations indicate that the sensitivity is associated with the folding su…
View article: A ruthenium terpyridine complex showing stable photocatalytic hydrogen evolution under red light
A ruthenium terpyridine complex showing stable photocatalytic hydrogen evolution under red light Open
We report herein the synthesis of a novel terpyriridine ruthenium( ii ) complex, which shows stable hydrogen photoproduction under red light.
View article: Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study Open
The mechanism of the condensation between isophtalaldehyde and isoniazid has been studied both experimentally and computationally. The dependence of the reaction kinetic on water is disclosed from measurements and computations.
View article: Oxidative Addition of Nitro-Perylenediimide onto Palladium(0): A Theoretical and Experimental Study
Oxidative Addition of Nitro-Perylenediimide onto Palladium(0): A Theoretical and Experimental Study Open
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View article: Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation Open
Mechanistic investigations at the density functional theory level of organic and organometallic reactions in solution are now broadly accessible and routinely implemented to complement experimental investigations. The selection of an appro…
View article: Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors Open
In this work, we computed and analyzed, by means of density-based descriptors, the real-time evolution of both the locally excited (LE) and charge-transfer (CT) excited states for the planar and twisted conformations of the DMABN (4-(N,N-d…
View article: 3‐Amido‐benzo[<i>b</i>]silines: Straightforward Modular 2‐Step Synthesis and Photophysical Properties
3‐Amido‐benzo[<i>b</i>]silines: Straightforward Modular 2‐Step Synthesis and Photophysical Properties Open
In this manuscript we report the synthesis of 3‐amido‐benzo[ b ]silines thanks to a 2‐step strategy involving a 3‐component silylformylation of ynamides followed by a Friedel‐Crafts cyclization/isomerizing dehydration domino sequence. This…
View article: Computed vs Experimental Energy Barriers in Solution: Influence of the type of the density functional approximation.
Computed vs Experimental Energy Barriers in Solution: Influence of the type of the density functional approximation. Open
Mechanistic investigations at the Density Functional Theory (DFT) level of organic and organometallic reactions in solution are now broadly accessible and routinely implemented to complement experimental investigations. The selection of an…
View article: Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Open
Many organic reactions are characterized by a complex mechanism with a variety of transition states and intermediates of different chemical natures. Their correct and accurate theoretical characterization critically depends on the accuracy…
View article: Optimal-tuning of range-separated density functionals to describe the optical and photophysical properties of rhodamine B dimers
Optimal-tuning of range-separated density functionals to describe the optical and photophysical properties of rhodamine B dimers Open
Optimally tuned range-separated hybrid functionals are employed to study the excited states of rhodamine B and its H dimer. The impact of range-separation parameters on the description of dimeric charge-transfer states is extensively analy…
View article: Photocatalyst-free, visible-light-induced regio- and stereoselective synthesis of phosphorylated enamines from <i>N</i> -allenamides <i>via</i> [1,3]-sulfonyl shift at room temperature
Photocatalyst-free, visible-light-induced regio- and stereoselective synthesis of phosphorylated enamines from <i>N</i> -allenamides <i>via</i> [1,3]-sulfonyl shift at room temperature Open
Herein, we report the first visible-light-induced strategy for the rapid synthesis of densely functionalized α- and γ-phosphorylated β-sulfonyl enamines in a regio- and stereoselective manner from N -sulfonyl allenamides and H-phosphine ox…
View article: Effect of Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore: A Combined Experimental and Computational Approach
Effect of Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore: A Combined Experimental and Computational Approach Open
Nowadays, fluorophores with a tetraphenylethylene (TPE) core are considered interesting due to the aggregation-induced emission (AIE) behavior that enables their effective use in polymer films. We propose a novel TPE fluorophore (TPE-BPAN)…
View article: Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation Open
The double proton transfer (PT) reaction has been investigated in the [2,2′‐bipyridyl]‐3‐3′‐diol, a complex molecule where the proton movements is coupled to significant rearrangement of the electronic structure. Moreover, the reaction cou…
View article: Effect of the Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore: A Combined Experimental and Computational Approach
Effect of the Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore: A Combined Experimental and Computational Approach Open
Fluorophores with a tetraphenylethylene (TPE) core are attracting increasing interest because of their aggregation-induced emission (AIE) behaviour, which makes them particularly suitable when dispersed in thin-layer films. We propose the …
View article: Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules
Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules Open
Theoretical characterization of reactions of complex molecules depends on providing consistent accuracy for the relative energies of intermediates and transition states. Here we employ the DLPNO-CCSD(T) method with core-valence correlation…
View article: CCDC 2259326: Experimental Crystal Structure Determination
CCDC 2259326: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Modeling the Electronic and Optical Properties of Lead-Based Perovskite Materials: Insights from Density Functional Theory and Electrostatic Embedding
Modeling the Electronic and Optical Properties of Lead-Based Perovskite Materials: Insights from Density Functional Theory and Electrostatic Embedding Open
We present an investigation of the geometric, electronic, and optical properties of various bulk MAPbX3 (X = Cl, Br, and I) perovskite systems in different phases and of different heterointerface models built between MAPbI3 (hereafter MAPI…
View article: Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective
Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective Open
In this perspective, we discuss some major aspects of the current theoretical understanding of solid-state enhanced luminescence (SLE) and we outline a set of general characteristics that many materials expressing this behaviour share.
View article: TBAF-promoted carbanion-mediated sulfonamide cyclization of CF<sub>3</sub>-substituted<i>N</i>-allenamides: an access to fluorinated γ-sultams
TBAF-promoted carbanion-mediated sulfonamide cyclization of CF<sub>3</sub>-substituted<i>N</i>-allenamides: an access to fluorinated γ-sultams Open
γ-Sultams bearing a trifluorinated ethyl- or an ene- gem -difluorinated tether were obtained from CF 3 -substituted N -allenamides; experimental and DFT calculations suggested that this transformation involves a 5- endo-dig cyclization on …
View article: Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory Open
A detailed understanding and interpretation of absorption spectra of molecular systems, especially in condensed phases, requires computational models that allow their structural and electronic features to be connected to the observed macro…
View article: Copper-Catalyzed Homocoupling of Boronic Acids: A Focus on B-to-Cu and Cu-to-Cu Transmetalations
Copper-Catalyzed Homocoupling of Boronic Acids: A Focus on B-to-Cu and Cu-to-Cu Transmetalations Open
Controlling and understanding the Cu-catalyzed homocoupling reaction is crucial to prompt the development of efficient Cu-catalyzed cross-coupling reactions. The presence of a coordinating base (hydroxide and methoxide) enables the B-to-Cu…
View article: Influence of PEG-containing cation on molecular state of water in water – Acetate based ionic liquids mixtures
Influence of PEG-containing cation on molecular state of water in water – Acetate based ionic liquids mixtures Open
Two acetate ionic liquids (ILs) based on N-methyl-pyrrolidinium cation with etheric (mPEGn-) and aliphatic (butyl-) substitutions were synthetized. Electrochemical potential windows (EPWs) were measured on a glassy carbon electrode. The re…
View article: Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations
Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations Open
The development of universal and accurate approximations for electronic structure calculations lies at the central core of (past and modern) research in theoretical and computational chemistry. For that purpose, any reliable method needs t…