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Creation and Demonstration of the Longest C–C Single Bond with a Bond Length Beyond 1.8 Å
This chapter describes the successful synthesis of a series of dispiro(dibenzocycloheptatriene)-type HPE derivatives 1a–1c with an extremely expanded...
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Complexes with a Metal-Phosphorus Triple Bond
A survey of the existing complexes containing a transition metal-phosphorus triple bond is presented. Based on the different types of these...
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The NG-QTAIM Interpretation of the Chemical Bond
In this chapter we present the NG-QTAIM representation of the chemical bond, the bond-path framework set...
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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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Intermetallic synergy in platinum–cobalt electrocatalysts for selective C–O bond cleavage
Catalysts with tailored structures are crucial to determine the selectivity of chemical reactions. However, the design of catalyst structures for the...
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In situ formation of reactive (di)gallenes for bond activation
Access to reactive low-valent main-group complexes capable of bond activation commonly requires multistep syntheses, limiting options for electronic...
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Metal-catalysed C–C bond formation at cyclopropanes
Cyclopropanes are important substructures in natural products and pharmaceuticals. Although traditional methods for their incorporation rely on...
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Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture
AbstractA computational analysis of possible routes of cooperative catalysis involving hydrogen bond donating thiourea and halogen bond donating...
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Strategies of N-Glycosidic Bond Cleavage by DNA Repair Enzymes
AbstractDNA glycosylases are enzymes that hydrolyze the N- glycosidic bond of damaged nucleotides, initiating the process of base excision DNA...
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Synthesis of a siloxane oligomer containing ether bond for promoting the adhesion between addition-cure silicone rubber and polycarbonate (PC)
An adhesion promoter named AP 1 containing ether bond was synthesized with phenyl tris (dimethylsiloxane) silane and bisphenol A diallyl ether as raw...
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Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication
A novel ( Z )-10-(bromoiodomethylene)phenanthren-9(10 H )-one crystal structure is reported herein. Its synthetic formation arising from the phenyl shift...
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S288T mutation altering MmpL3 periplasmic domain channel and H-bond network: a novel dual drug resistance mechanism
ContextMycobacterial membrane proteins Large 3 (MmpL3) is responsible for the transport of mycobacterial acids out of cell membrane to form cell...
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Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study
The anti ( a ) to syn ( s ) isomerization pathway of the deprotonated form of the dimer with two nickel(II) 15-membered octaazamacrocyclic units...
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Starch-supported cuprous iodide nanoparticles catalysed C–C bond cleavage: use of carbon-based leaving groups for bisindolylmethane synthesis
A starch-supported cuprous iodide nanoparticles (CuI-NPs@starch) catalysed C–C bond cleaving reaction involving carbon-based leaving groups like...
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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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Other Methods, Mainly for the X–H Bond (X = C, N, O)
This chapter briefly describes other methods than rotational spectroscopy and gas-phase electron diffraction. Particular emphasis is put on the...
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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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An exotic 3-center/4-electron carbon–carbon pi long-bond: Is it tangible?
Centrosymmetric species with AB 2 boding motif where central atom (A) is relatively more electronegative than the end ligands (B atoms) have been...
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Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study
Inspired by the excellent photochemical properties of hydroxybenzo[h]quinoline and its derivatives, in this work, the novel electron withdrawing...
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The superiority of nonconjugated structures in fluorescence: through-space vs. through-bond charge transfer
Constructing charge transfer (CT) state by introducing donor (D) and acceptor (A) is an efficient strategy to regulate the photophysical properties...