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Carbon-hydrogen bond activation in bridging cyclobutadiene ligands in unsaturated binuclear vanadium carbonyl derivatives
The structures and energetics of the binuclear cyclobutadiene vanadium carbonyls (C 4 H 4 ) 2 V 2 (CO) n ( n = 8, 7, 6, 5, 4, 3, 2) have been investigated by...
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A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex
A detailed study on mesalazine⋯Fe 2+ complex is performed using density functional theory calculations to show the interplay effects of cation–π and...
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Synthesis of a Novel Dinuclear Ruthenium(III) Ono Pincer Complex Containing a M–M Bond: an XRD Study
AbstractA novel dinuclear ruthenium(III) ONO pincer complex was synthesized from RuCl 3 ·H 2 O and 2,6-pyridinedicarboxylic acid (H 2 pydc) in methanol by...
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Inclusion of thymol into cucurbiturils: density functional theory approach with dispersion correction and natural bond orbital analysis
Stability of inclusion complexes of thymol (a natural flavour) with cucurbit[ n ]urils was interpreted by using density functional theory with...
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Exploring the Nanomechanical Properties of a Coordination-bond Based Supramolecular Polymer
Due to their dynamic nature and strength tunability, metallo-supramolecular polymers have been introduced into various materials. The mechanical...
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Halogen-bond-assisted radical activation of glycosyl donors enables mild and stereoconvergent 1,2-cis-glycosylation
The chemistry of carbohydrates has a history of over 100 years, but simple, stereoselective and efficient glycosylation methods remain highly needed...
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Zn-based metal–organic framework with intramolecular hydrogen bond for the electroreduction of CO2 to formate
Metal–organic frameworks (MOFs) have important research value in the field of electrochemical CO 2 reduction reaction because of their rational...
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Dual-function enzyme catalysis for enantioselective carbon–nitrogen bond formation
Chiral amines can be made by insertion of a carbene into an N–H bond using two-catalyst systems that combine a transition metal-based...
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Enantioselective Allylic C–H Bond Oxidation of Olefins Using Copper Complexes of Chiral Oxazoline Based Ligands
This review article discusses historical and contemporary research studies of asymmetric allylic oxidation of olefins using homogeneous and...
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Asymmetric 1,2-oxidative alkylation of conjugated dienes via aliphatic C–H bond activation
The merging of transition-metal catalysis with radical chemistry offers a versatile platform for three-component difunctionalization of alkenes,...
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Sequential bond energy, binding energy, and structures of \({\mathrm{\bf Be}}^{+}\cdot {\left({\mathrm{\bf H}}_{2}\right)}_{1-3}\) complexes
The binding energy and structures of the Be cations with H 2 molecules are studied theoretically at the MP2/aug-cc-pVTZ method level. The structures...
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Radiationless deactivation pathways versus H-atom elimination from the N–H bond photodissociation in PhNH2-(Py)n (n = 1,2) complexes
Minimum energy structures of the ground and lowest excited states of aniline (PhNH 2 ) solvated by pyridine (Py) show that the clusters formed are...
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Molecular Chain Flexibility and Dielectric Loss at High-Frequency: Impact of Ester Bond Arrangement in Poly(ester imide)s
The evolution of high-frequency communication has accentuated the significance of controlling dielectric properties in polymer media. Traditionally,...
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CoII immobilized on aminated mesoporous SBA-16 (SBA-16/GPTMS-NH2–CoII): a highly efficient mesostructured catalyst for the C–O bond formation under solvent-free conditions
Herein an able, facile, coherent, and environmentally benign synthesis of the C–O coupling reaction based on the functionalized mesoporous silica...
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Controlled masking and targeted release of redox-cycling ortho-quinones via a C–C bond-cleaving 1,6-elimination
Natural products that contain ortho -quinones show great potential as anticancer agents but have been largely discarded from clinical development...
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Introduction
Molecular strain occurs when a molecule deviates from its ideal theoretical geometry. The strain is mainly classified into three types: steric strain...
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Studies on bond relationship between energy of activation and catalytic activity of azomethine polymer framework enveloped over mesquite carbon hybrid composite electrodes for energy production applications
In the contemporary research work, an effort has been accomplished to correlate the catalytic activity bond relation with surface area and activation...
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Use of N,N-Coordinating Ligands in Catalytic Asymmetric C--C Bond Formations: Example of Cyclopropanation, Diels--Alder Reaction, Nucleophilic Allylic Substitution
Chiral N,N-coordinating ligands have been particularly synthesized for their use as metal chelates catalyzing asymmetric C-C bond formations....
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The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation
We studied the properties of rigid dendrimers with different branching angles by means of Monte Carlo simulations on a coarse-grained level. It was...
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Engineering of a novel D–A type fluorophore with hydrogen bond-induced enhanced emission property for sensitively detecting endogenous HOCl in living cells and tissues
Fluorescence imaging has been widely employed for biomedical research and clinical diagnostics. With ease of synthesis and excellent photophysical...
