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Relevant academic research and scientific papers

Computational and Experimental Insights into Asymmetric Rh-Catalyzed Hydrocarboxylation with CO2

The asymmetric Rh-catalyzed hydrocarboxylation of α,β-unsaturated carbonyl compounds was originally developed by Mikami and co-workers but gives only moderate enantiomeric excesses. In order to understand the factors controlling the enantioselectivity and to propose novel ligands for this reaction, we have used computational and experimental methods to study the Rh-catalyzed hydrocarboxylation with different bidentate ligands. The analysis of the C?CO2 bond formation transition states with DFT methods shows a preference for outer-sphere CO2 insertion, where CO2 can undergo a backside or frontside reaction with the nucleophile. The two ligands that prefer a frontside reaction, StackPhos and tBu-BOX, display an intriguing stacking interaction between CO2 and an N-heterocyclic ring of the ligand (imidazole or oxazoline). Our experimental results support the computationally predicted low enantiomeric excesses and highlight the difficulty in developing a highly selective version of this reaction.

Cascade recognition of Hg2+ and cysteine using a naphthalene based ESIPT sensor and its application in a set/reset memorized device

An optical ESIPT sensor for Hg2+ and cysteine based on a naphthalene platform (1) was designed and synthesized by a one step reaction and characterized by using common spectroscopic techniques. Upon addition of Hg2+ to a 9?:?1 (v/v)

Catalytic conversion of 2,4,5-trisubstituted imidazole and 5-substituted 1H-tetrazole derivatives using a new series of half-sandwich (η6-p-cymene)Ruthenium(II) complexes with thiophene-2-carboxylic acid hydrazone ligands

A new series of half-sandwich (η6-p-cymene) ruthenium(II) complexes with thiophene-2-carboxylic acid hydrazide derivatives [Ru(η6-p-cymene)(Cl)(L)] [L = N'-(naphthalen-1-ylmethylene)thiophene-2-carbohydrazide (L1), N'-(anthracen-9-ylmethylene)thiophene-2-carbohydrazide (L2) and N'-(pyren-1-ylmethylene)thiophene-2-carbohydrazide (L3)] were synthesized. The ligand precursors and their Ru(II) complexes (1–3) were structurally characterized by spectral (IR, UV–Vis, NMR and mass spectrometry) and elemental analysis. The molecular structures of the ruthenium(II) complexes 1–3 were determined by single-crystal X-ray diffraction. All complexes were used as catalysts for the one-pot three-component syntheses of 2,4,5-trisubstitued imidazole and 5-substituted 1H-tetrazole derivatives. The catalytic studies optimized parameters as solvent, temperature and catalyst. The catalysts revealed very active for a broad range of aromatic aldehydes presenting either electron attractor or electron donor substituents and, although less active, moderate to high activities were observed for alkyl aldehydes.

BIARYL LIGANDS

Embodiments of the present disclosure provide for biaryl ligands (also referred to herein as "biaryl compound"), biaryl complexes, methods of making biaryl compounds, methods of making single enantiomers of these biaryl compounds, methods of use (e.g., ca

Aicd-base behavior, electrochemical properties and DFT study of redox non-innocent phenol-imidazole ligands and their Cu complexes

Abstract Three Cu complexes (1, 2, 3) with N, O donor ligands having imidazole-phenol moieties 2-(4,5-diphenyl-1H-imidazol-2-yl)phenol (L1H), 4-bromo 2-(4,5-diphenyl-1H-imidazol-2-yl)phenol (L2H) and 1-(4,5-diphenyl-1H-imidazol-2-yl)

Design, preparation, and implementation of an imidazole-based chiral biaryl P,N-ligand for asymmetric catalysis

A new strategy for increasing the barrier to rotation in biaryls has been developed that allows for the incorporation of 5-membered aromatic heterocycles into chiral atropisomers. Using this concept, an imidazole-based biaryl P,N-ligand has been designed and prepared as a single enantiomer. This ligand performs exceptionally well in the enantioselective A3-coupling, demonstrating the potential of this new design element.

Spectroscopic study of 2-, 4- and 5-substituents on pKa values of imidazole heterocycles prone to intramolecular proton-electrons transfer

New 2-(1H-imidazol-2-yl)phenols (L1Et-L8tBuPt) bearing a phenolic proton in the vicinity of the imidazole base were prepared and characterized. Experimental studies of the dependence of their protonation/deprotonation equilibrium on substituent identities