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Water Participation in Catalysis: An Atomistic Approach to Solvent Effects in the Catalytic Isomerization of Allylic Alcohols 10.1021/acscatal.8b00199 2018-04-02 We study the intermediate of the reaction between a ruthenium complex and 1-propen-3-ol in water using an atomistic approach for gaining information about the conformation and dynamics of complex molecules in aqueous solution, which combines density-functiona...
CO Adsorption Site Preference on Platinum: Charge Is the Essence 10.1021/acscatal.8b00214 2018-03-30 The adsorption of CO on transition-metal surfaces is a key step in catalysis and a reference system for surface science and computational catalysis. Here, the change in CO site preference with coverage, from top to bridge and back to top, is analyzed using ch...
Iridium Catalysts for Acceptorless Dehydrogenation of Alcohols to Carboxylic Acids: Scope and Mechanism 10.1021/acscatal.8b00105 2018-03-30 We introduce iridium-based conditions for the conversion of primary alcohols to potassium carboxylates (or carboxylic acids) in the presence of potassium hydroxide and either [Ir(2-PyCH2(C4H5N2))(COD)]OTf (1) or [Ir(2-PyCH2PBu2t)(COD)]OTf (2). The method prov...
Pd(II)-Catalyzed Catellani-Type Domino Reaction Utilizing Arylboronic Acids as Substrates 10.1021/acscatal.8b00637 2018-03-30 The Catellani reaction provides a facile and efficient method for the synthesis of multifunctionalized arenes. However, the use of Pd(0) catalysts restricts the scope of accessible products. We have developed a Pd(II)-catalyzed, Catellani-type reaction utiliz...
Ion Pair-Directed C–H Activation on Flexible Ammonium Salts: meta-Selective Borylation of Quaternized Phenethylamines and Phenylpropylamines 10.1021/acscatal.8b00423 2018-03-30 Ion pairing has unexplored potential as a key catalyst–substrate interaction for controlling regioselectivity and site-selectivity in transition-metal catalysis, particularly in the area of C–H activation. However, there is a significant perceived challenge t...
Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome 10.1021/acscatal.8b00692 2018-03-30 Monoterpenes (C10 isoprenoids) are a structurally diverse group of natural compounds that are attractive to industry as flavors and fragrances. Monoterpenes are produced from a single linear substrate, geranyl diphosphate, by a group of enzymes called the mon...
Challenging the [Ru(bpy)3]2+ Photosensitizer with a Triazatriangulenium Robust Organic Dye for Visible-Light-Driven Hydrogen Production in Water 10.1021/acscatal.7b04000 2018-03-30 Photosensitizers used in homogeneous photocatalytic systems for artificial photosynthesis, such as hydrogen production, are typically based on expensive transition metal complexes such as d6 ruthenium(II) or iridium(III). In this work, we demonstrate efficien...
Mechanistic Insights into the Hydrogenolysis of Levoglucosanol over Bifunctional Platinum Silica–Alumina Catalysts 10.1021/acscatal.7b03764 2018-03-29 Herein, we report on the hydrogenolysis of the biorenewable intermediate levoglucosanol (Lgol) over bifunctional platinum catalysts supported on silica–alumina in tetrahydrofuran solvent. 13C radiolabeling is used to confirm the ring rearrangement forming tet...
Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway 10.1021/acscatal.8b00856 2018-03-29 Nickel catalysis is gaining in popularity in recent years, mostly within the area of cross-coupling. However, unlike Pd, the mechanisms of Ni-catalyzed C–C and C–heteroatom bond forming reactions have been much less studied, in particular when N-heterocyclic ...
Biocatalytic Access to Piperazines from Diamines and Dicarbonyls 10.1021/acscatal.8b00291 2018-03-28 Given the widespread importance of piperazines as building blocks for the production of pharmaceuticals, an efficient and selective synthesis is highly desirable. Here we show the direct synthesis of piperazines from 1,2-dicarbonyl and 1,2-diamine substrates ...

Water Participation in Catalysis: An Atomistic Approach to Solvent Effects in the Catalytic Isomerization of Allylic Alcohols

10.1021/acscatal.8b00199

2018-04-02

We study the intermediate of the reaction between a ruthenium complex and 1-propen-3-ol in water using an atomistic approach for gaining information about the conformation and dynamics of complex molecules in aqueous solution, which combines density-functiona...

CO Adsorption Site Preference on Platinum: Charge Is the Essence

10.1021/acscatal.8b00214

2018-03-30

The adsorption of CO on transition-metal surfaces is a key step in catalysis and a reference system for surface science and computational catalysis. Here, the change in CO site preference with coverage, from top to bridge and back to top, is analyzed using ch...

Iridium Catalysts for Acceptorless Dehydrogenation of Alcohols to Carboxylic Acids: Scope and Mechanism

10.1021/acscatal.8b00105

2018-03-30

We introduce iridium-based conditions for the conversion of primary alcohols to potassium carboxylates (or carboxylic acids) in the presence of potassium hydroxide and either [Ir(2-PyCH2(C4H5N2))(COD)]OTf (1) or [Ir(2-PyCH2PBu2t)(COD)]OTf (2). The method prov...

Pd(II)-Catalyzed Catellani-Type Domino Reaction Utilizing Arylboronic Acids as Substrates

10.1021/acscatal.8b00637

2018-03-30

The Catellani reaction provides a facile and efficient method for the synthesis of multifunctionalized arenes. However, the use of Pd(0) catalysts restricts the scope of accessible products. We have developed a Pd(II)-catalyzed, Catellani-type reaction utiliz...

Ion Pair-Directed C–H Activation on Flexible Ammonium Salts: meta-Selective Borylation of Quaternized Phenethylamines and Phenylpropylamines

10.1021/acscatal.8b00423

2018-03-30

Ion pairing has unexplored potential as a key catalyst–substrate interaction for controlling regioselectivity and site-selectivity in transition-metal catalysis, particularly in the area of C–H activation. However, there is a significant perceived challenge t...

Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome

10.1021/acscatal.8b00692

2018-03-30

Monoterpenes (C10 isoprenoids) are a structurally diverse group of natural compounds that are attractive to industry as flavors and fragrances. Monoterpenes are produced from a single linear substrate, geranyl diphosphate, by a group of enzymes called the mon...

Challenging the [Ru(bpy)3]2+ Photosensitizer with a Triazatriangulenium Robust Organic Dye for Visible-Light-Driven Hydrogen Production in Water

10.1021/acscatal.7b04000

2018-03-30

Photosensitizers used in homogeneous photocatalytic systems for artificial photosynthesis, such as hydrogen production, are typically based on expensive transition metal complexes such as d6 ruthenium(II) or iridium(III). In this work, we demonstrate efficien...

Mechanistic Insights into the Hydrogenolysis of Levoglucosanol over Bifunctional Platinum Silica–Alumina Catalysts

10.1021/acscatal.7b03764

2018-03-29

Herein, we report on the hydrogenolysis of the biorenewable intermediate levoglucosanol (Lgol) over bifunctional platinum catalysts supported on silica–alumina in tetrahydrofuran solvent. 13C radiolabeling is used to confirm the ring rearrangement forming tet...

Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway

10.1021/acscatal.8b00856

2018-03-29

Nickel catalysis is gaining in popularity in recent years, mostly within the area of cross-coupling. However, unlike Pd, the mechanisms of Ni-catalyzed C–C and C–heteroatom bond forming reactions have been much less studied, in particular when N-heterocyclic ...

Biocatalytic Access to Piperazines from Diamines and Dicarbonyls

10.1021/acscatal.8b00291

2018-03-28

Given the widespread importance of piperazines as building blocks for the production of pharmaceuticals, an efficient and selective synthesis is highly desirable. Here we show the direct synthesis of piperazines from 1,2-dicarbonyl and 1,2-diamine substrates ...