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C–H Bond Functionalization of N-Heteroarenes Mediated by Selectfluor
Herein, recent developments for Selectfluor-mediated C–H functionalization of N -heteroarenes are described. This type of C–H bond activation is an...
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The Valence XPS Structure and the Nature of Chemical Bond in CmO2
AbstractIn the approximation of the relativistic discrete variation method, the valence X-ray photoelectron spectrum of CmO 2 was calculated, and...
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Photoinduced dual bond rotation of a nitrogen-containing system realized by chalcogen substitution
Photoinduced concerted multiple-bond rotation has been proposed in some biological systems. However, the observation of such phenomena in synthetic...
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Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective
ContextThe debate over whether kinetic energy (KE) or potential energy (PE) are the fundamental energy components that contribute to forming covalent...
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Synthesis and Reactivity of Organometallic Platinum Compounds containing one platinum–carbon bond
Abstract—Since the discovery of a platinum compound containing the organic ethylene ligand by William Zeise in 1827, organic platinum compounds have...
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Catalytic asymmetric silicon-carbon bond-forming transformations based on Si-H functionalization
In view of the exciting advancement on silicon-carbon bond-forming transformations achieved in the past decade, this review intends to show a unified...
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DFT Study on Co–H Bond Dissociation Enthalpies of Cobalt Hydrides in Metal-Catalyzed Hydrogen Atom Transfer Reactions
AbstractMetal-catalyzed hydrogen atom transfer (MHAT) reactions are widely used and nowadays constitute a large class of chemically catalyzed...
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HALOGEN BOND IN POROUS MATERIALS: RATIONAL SELECTION OF BUILDING BLOCKS
AbstractThe ability of a series of 20 halogen-substituted aromatic di-, tri-, and tetracarboxylic acids and 14 halogenated derivatives of...
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Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-Metal Complexes
Many σ-bond activation reactions are classified into two main categories, oxidative addition and metathesis, except for several examples. Important...
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Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM
ContextThis study delves into the chemical nuances of thiophenols and their derivatives through a comprehensive computational analysis, moving beyond...
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Chemical Modifications of Biomass
Biomass is a renewable resource that has several potential end uses, such as chemicals, biofuels, and cutting-edge materials. The carbon dioxide...
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Hydrogen Bond-Assembled Synthetic Molecular Motors and Machines
Nature uses molecular motors and machines in virtually every significant biological process but learning how to design and assemble simpler...
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Double alkyl–alkyl bond construction across alkenes enabled by nickel electron-shuttle catalysis
Selective construction of two distinct alkyl–alkyl bonds across the C=C bond of simple unactivated olefins is a persistent challenge in organic...
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Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach
ContextHydrogen bonds critically influence the structure and properties of both organic molecules and biomolecules, as well as supramolecular...
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Wood bonding properties of cellulose cross-linked with a synthesized branched epoxy and enhanced by interfacial covalent bond
In this study, the aminated cellulose (AC) and branched epoxy (BE) were prepared. After the chlorination and amination of microcrystalline cellulose,...
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Effect of Halogen at the Divalent Sulfur Atom on the Properties of Complexes with a Chalcogen and Hydrogen Bond
AbstractBinary complexes with a chalcogen (A complexes) and hydrogen (B complexes) bond formed by SHX molecules (X = F, Cl, Br, OH) of divalent...
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Effect of noble metal nanoparticle size on C–N bond cleavage performance in hydrodenitrogenation: a study of active sites
Breakage of the C–N bond is a structure sensitive process, and the catalyst size significantly affects its activity. On the active metal nanoparticle...
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ABT-MPNN: an atom-bond transformer-based message-passing neural network for molecular property prediction
Graph convolutional neural networks (GCNs) have been repeatedly shown to have robust capacities for modeling graph data such as small molecules....
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A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties
ContextThe in-depth understanding about the stability of chemical bonds in energetic compounds plays a central role for molecular design and...
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One-Step Access to New Polycyclic Aromatic Hydrocarbons via Pd-Catalysed CH Bond Functionalization
The cycloheptene and cycloheptatriene coupling with polycyclic aromatic hydrocarbons proved to be promising as it allowed isolating new compounds,...
