Giovanni Bistoni

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Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding

Michael Edmund Beck, Christoph Riplinger, Frank Neese, Giovanni Bistoni

Journal of Computational Chemistry > 42 > 5 > 293 - 302

Drug binding to a protein target is governed by a complex pattern of noncovalent interactions between the ligand and the residues in the protein's binding pocket. Here we introduce a generally applicable, parameter‐free, computational method that allows for the identification, quantification, and analysis of the key ligand–residue interactions responsible for molecular recognition. Our strategy relies...

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Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory

Ahmet Altun, Róbert Izsák, Giovanni Bistoni

International Journal of Quantum Chemistry > 121 > 3 > n/a - n/a

Local energy decomposition analysis provides a breakdown of the domain‐based local pair natural orbital CCSD(T) [DLPNO‐CCSD(T)] energy into additive contributions representing the interaction between pairs of user‐defined fragments. Each of these fragment‐pairwise components can be further decomposed into a sum of physically meaningful terms, such as electrostatics, dispersion, and exchange. In this...

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Starke und sterisch begrenzte Säuren kontrollieren fünf stereogene Zentren in der katalytischen asymmetrischen Diels‐Alder‐Reaktion von Cyclohexadienonen mit Cyclopentadien

Santanu Ghosh, Sayantani Das, Chandra Kanta De, Diana Yepes, more

Angewandte Chemie > 132 > 30 > 12446 - 12450

Wir stellen eine hochenantioselektiven Diels‐Alder‐Reaktion zwischen kreuzkonjugierten Cyclohexadienonen und Cyclopentadien vor, in der fünf Stereozentren durch den stark sauren und sterisch eingeschränkten Imidodiphosphorimidat‐Katalysator kontrolliert werden. Darüber hinaus zeigen wir Methoden auf, die damit gewonnenen Produkte in weithin nutzbare Intermediate umzuwandeln, sowie eine quantenchemische...

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Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene

Santanu Ghosh, Sayantani Das, Chandra Kanta De, Diana Yepes, more

Angewandte Chemie International Edition > 59 > 30 > 12347 - 12351

We describe a highly enantioselective Diels–Alder reaction of cross‐conjugated cyclohexadienones with cyclopentadiene, in which five stereocenters are effectively controlled by a strongly acidic and confined imidodiphosphorimidate catalyst. Our approach provides tricyclic products in excellent stereoselectivity. We also report methods to convert the obtained products into useful intermediates and...

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Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Giovanni Bistoni

Wiley Interdisciplinary Reviews: Computational Molecular Science > 10 > 3 > n/a - n/a

Noncovalent interactions (NCIs) play a major role in essentially all fields of chemical research. Energy decomposition analysis (EDA) schemes provide in‐depth insights into their nature by decomposing interaction energies into additive contributions, such as electrostatics, polarization, and London dispersion. Although modern local variants of the “gold standard” coupled‐cluster singles and doubles...

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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...

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London Dispersion Interactions in Pnictogen Cations [ECl₂]⁺ and [E=E]²⁺ (E=P, As, Sb) Supported by Anionic N‐Heterocyclic Carbenes

Luong Phong Ho, Alexandre Nasr, Peter G. Jones, Ahmet Altun, more

Chemistry – A European Journal > 24 > 71 > 18922 - 18932

Several pnictogen dihalide complexes of the type (WCA‐IDipp)EX₂ (E=P, As, Sb; X=Cl, Br) that bear an anionic N‐heterocyclic carbene ligand with a weakly coordinating borate moiety (WCA‐IDipp, WCA=B(C₆F₅)₃, IDipp=1,3‐bis(2,6‐diisopropylphenyl)imidazolin‐2‐ylidene) were prepared by salt metathesis reactions between the respective pnictogen trihalides EX₃ and the lithium salt (WCA‐IDipp)Li⋅toluene. Two‐electron...

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Cover Feature: London Dispersion Interactions in Pnictogen Cations [ECl₂]⁺ and [E=E]²⁺ (E=P, As, Sb) Supported by Anionic N‐Heterocyclic Carbenes (Chem. Eur. J. 71/2018)

Luong Phong Ho, Alexandre Nasr, Peter G. Jones, Ahmet Altun, more

Chemistry – A European Journal > 24 > 71 > 18817 - 18817

London dispersion interactions contribute essentially to the overall stability of dipnictenes with an [E=E]²⁺ (E = P, As, Sb) core supported by anionic N‐heterocyclic carbenes. As illustrated by a dispersion interaction density (DID) plot, extracted from a coupled cluster‐based Local Energy Decomposition (LED) analysis, about half of the dispersion energy stabilization in the dipnictenes results from...

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Formation of Agostic Structures Driven by London Dispersion

Qing Lu, Frank Neese, Giovanni Bistoni

Angewandte Chemie > 130 > 17 > 4850 - 4854

Agostic interactions between a C−H bond and a transition metal are commonly crucial in catalytic polymerization processes. Herein, a quantitative study of the nature of β‐agostic interactions in a series of systems of importance in C−H bond activation reactions is reported. The analysis, characterized by the use of a coupled‐cluster‐based energy decomposition scheme, demonstrates that short‐range...

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Formation of Agostic Structures Driven by London Dispersion

Qing Lu, Frank Neese, Giovanni Bistoni

Angewandte Chemie International Edition > 57 > 17 > 4760 - 4764

Agostic interactions between a C−H bond and a transition metal are commonly crucial in catalytic polymerization processes. Herein, a quantitative study of the nature of β‐agostic interactions in a series of systems of importance in C−H bond activation reactions is reported. The analysis, characterized by the use of a coupled‐cluster‐based energy decomposition scheme, demonstrates that short‐range...

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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...

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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...

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Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study

Giovanni Bistoni, Alexander A. Auer, Frank Neese

Chemistry – A European Journal > 23 > 4 > 865 - 873

The interaction of Lewis acids and bases in both classical Lewis adducts and frustrated Lewis pairs (FLPs) is investigated to elucidate the role that London dispersion plays in different situations. The analysis comprises 14 different adducts between tris(pentafluorophenyl)borane and a series of phosphines, carbenes, and amines with various substituents, differing in both steric and electronic properties...

chapter

Anatomy and physiology of the breast

Giovanni Bistoni, Jian Farhadi

Plastic and reconstructive surgery > Breast > 477 - 485

The mammary gland is an organ of ectodermal origin whose structure reflects its function: the production of milk for lactation. In humans, the breast has both an aesthetic value and an erotic relevance. The size and shape of women's breasts vary considerably. True symmetry does not exist in reality. Often one breast is slightly larger or smaller, higher or lower or shaped differently than the other...

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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...

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Breast cancer micrometastasis and axillary sentinel lymph nodes frozen section. Our experience and review of literature

Alessandro Sanguinetti, Andrea Polistena, Roberta Lucchini, Massimo Monacelli, more

International Journal of Surgery > 2014 > 12 > Supplement 1 > S12-S15

Sentinel lymph node (SLN) biopsy plays a major role in the surgical management of primary breast cancer. The aim of this study was to assess the diagnostic accuracy of the assessment of axillary frozen sections of SLNs for micrometastasis diagnosis.This study focused on 250 SLNs from 137 patients. Each lymph node was fully analyzed by frozen section. After fixation, serial sections were cut and stained...

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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.

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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.

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Prolongation of skin allograft survival in rats by the transplantation of microencapsulated xenogeneic neonatal porcine Sertoli cells

Giovanni Bistoni, Mario Calvitti, Francesca Mancuso, Iva Arato, more

Biomaterials > 2012 > 33 > 21 > 5333-5340

Skin rejection remains a major hurdle in skin reconstructive transplantation surgery. In fact, 85% of the grafted patients experience at least one episode of acute skin rejection in the first year. It has been observed that Sertoli cells (SC), when co-transplanted with allo- or xenogeneic cell/tissues, can induce graft acceptance in the absence of systemic immunosuppression. A method aimed at significantly...

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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: Giovanni Bistoni

Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding

Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory

Starke und sterisch begrenzte Säuren kontrollieren fünf stereogene Zentren in der katalytischen asymmetrischen Diels‐Alder‐Reaktion von Cyclohexadienonen mit Cyclopentadien

Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene

Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

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

London Dispersion Interactions in Pnictogen Cations [ECl₂]⁺ and [E=E]²⁺ (E=P, As, Sb) Supported by Anionic N‐Heterocyclic Carbenes

Cover Feature: London Dispersion Interactions in Pnictogen Cations [ECl₂]⁺ and [E=E]²⁺ (E=P, As, Sb) Supported by Anionic N‐Heterocyclic Carbenes (Chem. Eur. J. 71/2018)

Formation of Agostic Structures Driven by London Dispersion

Formation of Agostic Structures Driven by London Dispersion

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

Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study

Anatomy and physiology of the breast

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

Breast cancer micrometastasis and axillary sentinel lymph nodes frozen section. Our experience and review of literature

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

Prolongation of skin allograft survival in rats by the transplantation of microencapsulated xenogeneic neonatal porcine Sertoli cells

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

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