Irena Efremenko
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View article: Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η3-CCH Agostic Rhodium Complexes Preceding the C–C and C–H Bond Cleavages
Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η3-CCH Agostic Rhodium Complexes Preceding the C–C and C–H Bond Cleavages Open
In our recent work, we revisited C–H and C–C bond activation in rhodium (I) complexes of pincer ligands PCP, PCN, PCO, POCOP, and SCS. Our findings indicated that an η3-Csp2Csp3H agostic intermediate acts as a common precursor to both C–C …
View article: Calcium‐Ligand Cooperation Promoted Activation of N<sub>2</sub>O, Amine, and H<sub>2</sub> as well as Catalytic Hydrogenation of Imines, Quinoline, and Alkenes
Calcium‐Ligand Cooperation Promoted Activation of N<sub>2</sub>O, Amine, and H<sub>2</sub> as well as Catalytic Hydrogenation of Imines, Quinoline, and Alkenes Open
Bond activation and catalysis using s‐block metals are of great significance. Herein, a series of calcium pincer complexes with deprotonated side arms have been prepared using pyridine‐based PNP and PNN ligands. The complexes were characte…
View article: Calcium‐Ligand Cooperation Promoted Activation of N<sub>2</sub>O, Amine, and H<sub>2</sub> as well as Catalytic Hydrogenation of Imines, Quinoline, and Alkenes
Calcium‐Ligand Cooperation Promoted Activation of N<sub>2</sub>O, Amine, and H<sub>2</sub> as well as Catalytic Hydrogenation of Imines, Quinoline, and Alkenes Open
Bond activation and catalysis using s‐block metals are of great significance. Herein, a series of calcium pincer complexes with deprotonated side arms have been prepared using pyridine‐based PNP and PNN ligands. The complexes were characte…
View article: C−H Bond Activation in Ru‐Catalyzed Reactions of Arenes with Olefins: Theoretical Insights into Hydroarylation and Oxidative Coupling Mechanisms
C−H Bond Activation in Ru‐Catalyzed Reactions of Arenes with Olefins: Theoretical Insights into Hydroarylation and Oxidative Coupling Mechanisms Open
A detailed mechanistic density functional theory (DFT) and coupled cluster study of C sp² −H activation in benzene and methyl acrylate by the catalyst RuCl m (CO) n (m=2,3; n=0–4) is presented. We trace the entire reaction pathways from th…
View article: Revisiting C–C and C–H Bond Activation in Rhodium Pincer Complexes: Thermodynamics and Kinetics Involving a Common Agostic Intermediate
Revisiting C–C and C–H Bond Activation in Rhodium Pincer Complexes: Thermodynamics and Kinetics Involving a Common Agostic Intermediate Open
The experimental investigation of C–H and C–C bond activation in transition-metal complexes of pincer ligands, wherein such reactions occur intramolecularly, has provided fundamental mechanistic insights into these important transformation…
View article: Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls Open
We have evaluated a set of accurate canonical CCSD(T) energies for stationary points on the potential energy surface for Ru(II, III) chloride carbonyl catalysis of two competing reactions between benzene and methyl acrylate (MA), namely, h…
View article: The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees
The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees Open
Atomic partial charges are among the most commonly used interpretive tools in quantum chemistry. Dozens of different ‘population analyses’ are in use, which are best seen as proxies (indirect gauges) rather than measurements of a ‘general …
View article: Molecular Dynamics Simulations of the Interaction of Mouse and<i>Torpedo</i>Acetylcholinesterase with Covalent Inhibitors Explain Their Differential Reactivity: Implications for Drug Design
Molecular Dynamics Simulations of the Interaction of Mouse and<i>Torpedo</i>Acetylcholinesterase with Covalent Inhibitors Explain Their Differential Reactivity: Implications for Drug Design Open
Although the three-dimensional structures of mouse and Torpedo californica acetylcholinesterase are very similar, their responses to the covalent sulfonylating agents benzenesulfonyl fluoride and phenylmethylsulfonyl fluoride are qualitati…
View article: Coupled cluster benchmark of new density functionals and of domain pair natural orbital methods: Mechanisms of hydroarylation and oxidative coupling catalyzed by Ru(II) chloride carbonyls
Coupled cluster benchmark of new density functionals and of domain pair natural orbital methods: Mechanisms of hydroarylation and oxidative coupling catalyzed by Ru(II) chloride carbonyls Open
In the present work, we tested the performance of several new functionals for\nstudying the mechanisms of concurrent reaction of hydroarylation and oxidative\ncoupling catalyzed by Ru(II) chloride carbonyls. We find that DLPNO-CCSD(T) is\n…
View article: The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert
The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert Open
The reaction of molecular oxygen with a polyoxometalate catalyst used for electron transfer–oxygen transfer reactions shows an inner sphere process.