Understanding the reactivity of frustrated Lewis pairs with the help of the activation strain model–energy decomposition analysis method

I Fernández - Chemical Communications, 2022 - pubs.rsc.org
This Feature article presents recent representative applications of the combination of the
Activation Strain Model of reactivity and the Energy Decomposition Analysis methods to …

Deeper insight into the Diels–Alder reaction through the activation strain model

I Fernández, FM Bickelhaupt - Chemistry–An Asian Journal, 2016 - Wiley Online Library
Abstract In this Focus Review, we present the application of the so‐called Activation Strain
Model of chemical reactivity to the Diels–Alder cycloaddition reaction. To this end …

Catalyst-Controlled Intermolecular Homobenzylic C(sp3)–H Amination for the Synthesis of β-Arylethylamines

E Brunard, V Boquet, T Saget… - Journal of the …, 2024 - ACS Publications
The combination of a tailored sulfamate with a C 4-symmetrical rhodium (II) tetracarboxylate
allows to uncover a selective intermolecular amination of unactivated homobenzylic C (sp3) …

Deeper Insight into the Factors Controlling H2 Activation by Geminal Aminoborane‐Based Frustrated Lewis Pairs

D Yepes, P Jaque, I Fernández - Chemistry–A European …, 2016 - Wiley Online Library
H2 activation mediated by geminal aminoborane‐based frustrated Lewis pairs (FLPs; R2N‐
CH2‐BR′ 2) has been computationally explored within the density functional theory …

In the chalcogenoxide elimination panorama: Systematic insight into a key reaction

A Madabeni, S Zucchelli, PA Nogara… - The Journal of …, 2022 - ACS Publications
The selenoxide elimination is a well-known reaction in organochalcogen chemistry, with
wide synthetic, biological, and toxicological implications. In this work, we apply …

The First Gold (III) Formate: Evidence for β‐Hydride Elimination

R Kumar, JP Krieger, E Gómez‐Bengoa… - Angewandte Chemie …, 2017 - Wiley Online Library
The First Gold(III) Formate: Evidence for β‐Hydride Elimination - Kumar - 2017 - Angewandte
Chemie International Edition - Wiley Online Library Skip to Article Content Skip to Article …

Rational design in catalysis: a mechanistic study of β-hydride eliminations in Gold (I) and Gold (III) complexes based on features of the reaction valley

M Castineira Reis, CS López, E Kraka… - Inorganic …, 2016 - ACS Publications
β-Hydride eliminations for ethylgold (III) dichloride complexes are identified as reactions with
an unusually long prechemical stage corresponding to the conformational preparation of the …

Hydrogenation of Multiple Bonds by Geminal Aminoborane‐Based Frustrated Lewis Pairs

D Yepes, P Jaque, I Fernández - Chemistry–A European …, 2018 - Wiley Online Library
The hydrogenation reaction of multiple bonds that is mediated by geminal aminoborane‐
based frustrated Lewis pairs (FLPs) has been explored by means of density functional …

Influence of the Lewis Acid/Base Pairs on the Reactivity of Geminal E‐CH2‐E′ Frustrated Lewis Pairs

JJ Cabrera‐Trujillo, I Fernández - Chemistry–A European …, 2018 - Wiley Online Library
The influence of the nature of the acid/base pairs on the reactivity of geminal frustrated
Lewis pairs (FLPs)(Me2E‐CH2‐E′ Ph2) has been computationally explored within the …

Nature of C− I⋅⋅⋅ π Halogen Bonding and its Role in Organocatalysis

S Portela, I Fernández - European Journal of Organic Chemistry, 2021 - Wiley Online Library
The nature of the C− I⋅⋅⋅ π halogen bonding and its mode of activation in organocatalysis
have been quantitatively explored in detail by means of Density Functional Theory (DFT) …