Francesco Tarantelli

article

Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N‐Heterocyclic Carbene Complexes

Maria A. Izquierdo, Francesco Tarantelli, Ria Broer, Giovanni Bistoni, more

European Journal of Inorganic Chemistry > 2020 > 13 > 1177 - 1183

The good performance of N‐heterocyclic carbenes (NHCs), in terms of versatility and selectivity, has called the attention of experimentalists and theoreticians attempting to understand their electronic properties. Analyses of the Au(I)–C bond in [(NHC)AuL]^+/0 (L stands for a neutral or negatively charged ligand), through the Dewar–Chatt–Duncanson model and the charge displacement function, have revealed...

article

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Fernando Pirani, David Cappelletti, Stefano Falcinelli, Diego Cesario, more

Angewandte Chemie International Edition > 58 > 13 > 4195 - 4199

Molecular‐beam scattering experiments and theoretical calculations prove the nature, strength, and selectivity of the halogen bonds (XB) in the interaction of halogen molecules with the series of noble gas (Ng) atoms. The XB, accompanied by charge transfer from the Ng to the halogen, is shown to take place in, and measurably stabilize, the collinear conformation of the adducts, which thus becomes...

article

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Fernando Pirani, David Cappelletti, Stefano Falcinelli, Diego Cesario, more

Angewandte Chemie > 131 > 13 > 4239 - 4243

Molecular‐beam scattering experiments and theoretical calculations prove the nature, strength, and selectivity of the halogen bonds (XB) in the interaction of halogen molecules with the series of noble gas (Ng) atoms. The XB, accompanied by charge transfer from the Ng to the halogen, is shown to take place in, and measurably stabilize, the collinear conformation of the adducts, which thus becomes...

article

Correction to: Relativistic quantum chemistry involving heavy atoms

Matteo Santis, Leonardo Belpassi, Francesco Tarantelli, Loriano Storchi

Rendiconti Lincei. Scienze Fisiche e Naturali > 2018 > 29 > 4 > 923-923

In the original publication, second author’s name was incorrectly published as ‘Leonardo Belapassi’. The correct name should read as ‘Leonardo Belpassi’.

article

Relativistic quantum chemistry involving heavy atoms

Matteo Santis, Leonardo Belapassi, Francesco Tarantelli, Loriano Storchi

Rendiconti Lincei. Scienze Fisiche e Naturali > 2018 > 29 > 2 > 209-217

Quantum chemistry is nowadays a term referring to a wide set of theoretical frameworks and models mainly relying on non-relativistic quantum mechanics. While, in most cases, the picture of the molecular structure and of the chemical reality provided by non-relativistic quantum chemistry is appropriate, we live in a universe with a finite speed of light. While neglecting variation of mass and velocity...

article

Frontispiece: Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory

Carlo Alberto Gaggioli, Leonardo Belpassi, Francesco Tarantelli, Jeremy N. Harvey, more

Chemistry – A European Journal > 24 > 20 > n/a - n/a

The MECP and SOC approaches can be used for the mechanistic study of a spin‐forbidden reaction: diabatic potential energy surfaces for spin states 1 and 2 crossing at the “minimum energy crossing point” (MECP); adiabatic potential energy surface A as a mixture of the two different spin states (spin‐orbit coupling, SOC) with a well‐defined transition state (TS SOC). For more details, see the Concept...

article

Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory

Carlo Alberto Gaggioli, Leonardo Belpassi, Francesco Tarantelli, Jeremy N. Harvey, more

Chemistry – A European Journal > 24 > 20 > 5006 - 5015

A spin‐forbidden chemical reaction involves a change in the total electronic spin state from reactants to products. The mechanistic study is challenging because such a reaction does not occur on a single diabatic potential energy surface (PES), but rather on two (or multiple) spin diabatic PESs. One possible approach is to calculate the so‐called “minimum energy crossing point” (MECP) between the...

article

Modulating the Bonding Properties of N‐Heterocyclic Carbenes (NHCs): A Systematic Charge‐Displacement Analysis

Carlo Alberto Gaggioli, Giovanni Bistoni, Gianluca Ciancaleoni, Francesco Tarantelli, more

Chemistry – A European Journal > 23 > 31 > 7558 - 7569

In view of their intensive use as ligands in many reactions catalyzed by transition‐metal complexes, modulation of the bonding properties of N‐heterocyclic carbenes (NHCs) on a rational basis is highly desirable, which should enable optimization of current applications or even promote new functions. In this paper, we provide a quantitative analysis of the chemical bond between a metal fragment AuCl...

article

¹³C NMR Spectroscopy of N‐Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes

Demian Marchione, Maria A. Izquierdo, Giovanni Bistoni, Remco W. A. Havenith, more

Chemistry – A European Journal > 23 > 11 > 2722 - 2728

The Dewar–Chatt–Duncanson (DCD) model provides a successful theoretical framework to describe the nature of the chemical bond in transition‐metal compounds and is especially useful in structural chemistry and catalysis. However, how to actually measure its constituents (substrate‐to‐metal donation and metal‐to‐substrate back‐donation) is yet uncertain. Recently, we demonstrated that the DCD components...

chapter

Linear Algebra Computation Benchmarks on a Model Grid Platform

Loriano Storchi, Carlo Manuali, Osvaldo Gervasi, Giuseppe Vitillaro, more

Lecture Notes in Computer Science > Computational Science — ICCS 2003 > Workshop on Computational Chemistry and Molecular Dynamics > 297-306

The interest of the scientific community in Beowulf clusters and Grid computing infrastructures is continuously increasing. The present work reports on a customization of Globus Software Toolkit 2 for a Grid infrastructure based on Beowulf clusters, aimed at analyzing and optimizing its performance. We illustrate the platform topology and the strategy we adopted to implement the various levels of...

chapter

Computing Molecular Energy Surfaces on a Grid

Loriano Storchi, Francesco Tarantelli, Antonio Laganà

Lecture Notes in Computer Science > Computational Science and Its Applications - ICCSA 2006 > Workshop on Structures and Molecular Processes (SMP 2006) > 675-683

SUPSIM is a web application, based on the Java Servlet technologies, to compute ab-initio potential energy surfaces of molecular systems for subsequent dynamical properties calculation. We describe the architecture of SUPSIM, its current implementation, and its possible future developments to tackle chemical systems of increasing complexity.

article

Diffusion NMR measurements on cationic linear gold(I) complexes

Luca Biasiolo, Leonardo Belpassi, Gianluca Ciancaleoni, Alceo Macchioni, more

Polyhedron > 2015 > 92 > Complete > 52-59

In the last years, it has been demonstrated that the anion plays a key role in gold(I) catalysis, affecting yield, regio- and stereo-selectivity of processes. In order to perform such activity, necessarily the anion has to locate itself close to the reaction center. In this contribution, the level of aggregation of cationic linear gold complexes bearing different ligands, such as phosphines and carbenes,...

article

Tracing electron solvation in Li−(NH3)n clusters with K-shell photodetachment spectroscopy

Nikolai V. Kryzhevoi, Francesco Tarantelli, Lorenz S. Cederbaum

Chemical Physics Letters > 2015 > 626 > Complete > 85-89

We demonstrate that K-shell photoelectron spectroscopy is sensitive to binding motifs of cationic cores with excess electrons in solvated metals. Hereby, the satellites in core-level spectra and not the main line provide the important insight into ion-pairing effects. We found that contact ion-pairs in Li−(NH3)1–3 and a solvent-separated ion-pair in Li−(NH3)4 result in remarkably different Li1s spectra...

article

Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

David Cappelletti, Alessio Bartocci, Felice Grandinetti, Stefano Falcinelli, more

Chemistry – A European Journal > 21 > 16 > 6234 - 6240

The complexes of helium and neon with gaseous neutral molecules are generally perceived to be van der Waals adducts held together by physical (non‐covalent) forces, owing to the combination of size (exchange) repulsion with dispersion/induction attraction. Molecular beam experiments confirm that this is the case for He–CF₄, Ne–CF₄ adducts, but revealed that the interaction of He and Ne with CCl₄ features...

article

Selectively Measuring π Back‐Donation in Gold(I) Complexes by NMR Spectroscopy

Gianluca Ciancaleoni, Luca Biasiolo, Giovanni Bistoni, Alceo Macchioni, more

Chemistry – A European Journal > 21 > 6 > 2467 - 2473

Even though the Dewar–Chatt–Duncanson model has been successfully used by chemists since the 1950s, no experimental methodology is yet known to unambiguously estimate the constituents (donation and back‐donation) of a metal–ligand interaction. It is demonstrated here that one of these components, the metal‐to‐ligand π back‐donation, can be effectively probed by NMR measurements aimed at determining...

article

Unexpected Anion Effect in the Alkoxylation of Alkynes Catalyzed by N‐Heterocyclic Carbene (NHC) Cationic Gold Complexes

Luca Biasiolo, Marina Trinchillo, Paola Belanzoni, Leonardo Belpassi, more

Chemistry – A European Journal > 20 > 45 > 14594 - 14598

The intermolecular alkoxylation of alkynes is the oldest application of cationic gold(I) catalysts; however, no systematic experimental data about the role of the anion are available. In this contribution, the role of the anion in this catalytic reaction as promoted by a N‐heterocyclic carbene‐based gold catalyst, [(NHC)AuX] (X=BARF⁻, BF₄⁻, OTf⁻, OTs⁻, TFA⁻, or OAc⁻) is analyzed, through a combined...

article

Disentanglement of Donation and Back‐Donation Effects on Experimental Observables: A Case Study of Gold–Ethyne Complexes

Giovanni Bistoni, Leonardo Belpassi, Francesco Tarantelli

Angewandte Chemie > 125 > 44 > 11813 - 11816

Die Analyse von Ladungsverschiebungen in Gold‐Ethin‐Komplexen zeigt die Existenz quantitativer Zusammenhänge zwischen messbaren Eigenschaften und den Bestandteilen chemischer Bindungen im Dewar‐Chatt‐Duncanson‐Modell. Durch passende Experimente können diese Bestandteile voneinander separiert und somit entscheidende Erkenntnisse über die Natur von Koordinationsbindungen gewonnen werden.

article

Disentanglement of Donation and Back‐Donation Effects on Experimental Observables: A Case Study of Gold–Ethyne Complexes

Giovanni Bistoni, Leonardo Belpassi, Francesco Tarantelli

Angewandte Chemie International Edition > 52 > 44 > 11599 - 11602

A charge‐displacement analysis of gold–ethyne complexes shows the existence of a quantitative relationship between measurable properties and the chemical bond constituents in the Dewar–Chatt–Duncanson model. Through suitable experiments, these constituents may be disentangled and crucial insight into the nature of coordination bonds may thus be gained.

article

Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons

Daniele Zuccaccia, Leonardo Belpassi, Alceo Macchioni, Francesco Tarantelli

European Journal of Inorganic Chemistry > 2013 > 24 > 4121 - 4135

We critically review recent experimental and theoretical investigations into some key aspects of the chemistry of gold(I) complexes of the type [L–Au–S]⁺X^– (L = NHC carbenes and phosphanes, S = alkenes and alkynes, and X^– = weakly coordinating counterion). These systems are important intermediates formed during gold‐catalyzed nucleophilic additions to an unsaturated substrate, and their specific activity...

article

Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes

Giovanni Bistoni, Leonardo Belpassi, Francesco Tarantelli, Fernando Pirani, more

The Journal of Physical Chemistry A > 2011 > 115 > 51 > 14657 - 14666

INFONA - science communication portal

Search results for: Francesco Tarantelli

Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N‐Heterocyclic Carbene Complexes

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

Correction to: Relativistic quantum chemistry involving heavy atoms

Relativistic quantum chemistry involving heavy atoms

Frontispiece: Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory

Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory

Modulating the Bonding Properties of N‐Heterocyclic Carbenes (NHCs): A Systematic Charge‐Displacement Analysis

¹³C NMR Spectroscopy of N‐Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes

Linear Algebra Computation Benchmarks on a Model Grid Platform

Computing Molecular Energy Surfaces on a Grid

Diffusion NMR measurements on cationic linear gold(I) complexes

Tracing electron solvation in Li−(NH3)n clusters with K-shell photodetachment spectroscopy

Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules

Selectively Measuring π Back‐Donation in Gold(I) Complexes by NMR Spectroscopy

Unexpected Anion Effect in the Alkoxylation of Alkynes Catalyzed by N‐Heterocyclic Carbene (NHC) Cationic Gold Complexes

Disentanglement of Donation and Back‐Donation Effects on Experimental Observables: A Case Study of Gold–Ethyne Complexes

Disentanglement of Donation and Back‐Donation Effects on Experimental Observables: A Case Study of Gold–Ethyne Complexes

Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons

Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes

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