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Atroposelective desymmetrization of 2-arylresorcinols via Tsuji-Trost allylation
Palladium-catalyzed asymmetric allylic alkylation has proven to be a powerful method for the preparation of a wide variety of chiral molecules....
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Pd-catalyzed intermolecular Si–O formation via Si–C activation
The development of efficient Si–O bond formation reaction with 100% atom-economy, excellent functional group tolerance, and broad scope under mild...
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Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: a QM/QM investigation
Aminoacyl-tRNA synthetases (aaRS) are key enzymes in protein biosynthesis that employ various editing mechanisms to ensure faithful translation of...
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Synthesis and Reactivity of Zirconaaziridines
η2-Imine complexes of zirconium, or zirconaaziridines, have attracted attention as amino carbanion equivalents. They can be prepared from an amine...
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C–S Bond Activation
This review first briefly summarizes stoichiometric C–S bond activation by transition metal complexes and then focuses on catalytic synthetic...
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Polarity and Conformational Analysis of Tri(1-naphthyl)phosphine, Tri(2-naphthyl)phosphine, and Their Chalcogenides
AbstractThe polarity and structure of tri(1- or 2-naphthyl)phosphines and their chalcogenides were determined by the methods of dipole moments, IR...
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Stretching Elasticity and Flexibility of Single Polyformaldehyde Chain
In this work, the single-chain elasticity of polyformaldehyde (POM) is studied, for the first time, by employing atomic force microscopy (AFM)-based...
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Synthesis of Silicon Derivatives with Ruthenium Catalysts
Methods for synthesis of saturated and unsaturated organosilicon compounds as well as other silicon derivatives based on ruthenium-catalyzed...
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THEORETICAL STUDIES ON STRUCTURE-DIRECTING INTERACTIONS OF DIPHENYL
N -(2-PYRAZINYL CARBONYL) PHOSPHORAMIDATEAbstractHerein, we report the strength of structure-directing interactions in the crystal packing of diphenyl N -(2-pyrazinyl carbonyl)...
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Structural Aspects of Spin Crossover. Example of the [FeIILn(NCS)2] Complexes
The interplay between the spin crossover and the structural properties of the complexes in the solid state is still under investigation. In...
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Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach
Following our quest for N -heterocyclic Hammick silylenes, we have to probe the electronegative and electropositive substitutions on the singlet ( s )...
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A New Scale of the Electrophilicity Index Invoking the Force Concept and Its Application in Computing the Internuclear Bond Distance
The prediction of the nature of a reactivity descriptor is of paramount importance to theoretical chemists and thus, much work has been carried out...
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The Impact of Shelf-Life and Storage Conditions on the Accuracy and Performance of Additional Silicone Impression Materials: a Systematic Review and Meta-analysis
BackgroundRecently, silicone-based impressions have been continuously adopted owing to their excellent elastomeric properties associated with...
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Computational analyses of cooperativity between pnicogen and halogen bonds in H2FP:pyrimidine: ClF complex
The substituent effects on cooperativity between pnicogen and halogen bonds in ternary complexes involving pyrimidine with substituents X in the...
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Ternary CE2Ba2 (E = As, Sb) Clusters: New Pentaatomic Planar Tetracoordinate Carbon Species with 18 Valence Electrons
18-valence-electron (ve) rule is one important guide for us to design planar tetracoordinate carbon (ptC) species. Using the “polarization of...
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Atomically precise semiconductor clusters of rare-earth tellurides
Atomically precise clusters are important for understanding structure–property relationships of bulk materials. Here we report clusters of the...
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Anion-binding catalysis enables living cationic polymerization
Anion-binding interactions in nature have enabled the development of organocatalytic transformations; however, even though ionic species act as...
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Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach
Small molecules such as 9,10-dihydrophenanthrene derivatives have remarkable activity toward inhibition of SARS-CoV-2 3CL pro and COVID-19...
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Quantum Chemical Elucidation on the Optoelectronic Properties of N2-(4-Aminophenyl)Pyridine-2,5-Diamine Based Dyes for Solar Cells Utilization
Demand for CO 2 free renewable energy source never cease. Renewable energy is germane for energy crisis solution. Solar cell as a renewable energy is...
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Tetramethylphosphinane as a new secondary phosphine synthon
Secondary phosphines are important building blocks in organic chemistry as their reactive P—H bond enables construction of more elaborate molecules....
