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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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Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices
The challenge of devising pathways for organic synthesis remains a central issue in the field of medicinal chemistry. Over the span of six decades,...
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Can a chemical bond be exclusively covalent or ionic?
The important aspects of bonding are discussed in this perspective article, focusing on common misconceptions regarding ‘covalent’ and ‘ionic’ bonds....
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Nature of the Pt–Os Chemical Bond in Nanoalloys
AbstractThe electronic structure of Os 0.5 Pt 0.5 bimetallic nanoalloys is studied by X-ray photoelectron spectroscopy and X-ray absorption...
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Quantum-Chemical Study of C–H Bond Activation in Methane on Ni–Cu Oxide and Sulfide Clusters
AbstractDensity functional theory (DFT) (PBE) was used to simulate the breaking of C–H bond in methane on copper-enriched Ni–Cu clusters as the first...
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Chemical Bond Nature and Structure of X-ray Photoelectron Spectrum of PaO2
AbstractThe relativistic method of discrete variation has been used to calculate the density of states and the X-ray photoelectron spectroscopy...
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Bond Theories
The different theories for the description of complexes are presented and their strengths and limitations are pointed out. The valence bond theory...
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Nature of the Lithium Bond in H3N···LiHal Complexes (Hal = F, Cl, Br) from Quantum Chemical Calculations
Abstract—Properties of lithium- and hydrogen-bonded complexes formed by ammonia molecules, lithium halides (LiHal, A-complexes), and hydrogen halides...
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Topological Approaches to the Chemical Bond
This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the...
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Metal-Metal Bond
In this section we turn to compounds in which a covalent bond is discussed between two or more metal atoms. The possibility of metal-metal bonds has...
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ELECTRONIC STRUCTURE AND CHEMICAL BOND IN 9,9,10,10-TETRAETHYNYL-9,10- DIHYDRODISILAANTHRACENE
AbstractAtomic and electronic structures of cyclic organosilicon compound 9,9,10,10-tetraethynyl-9,10-dihydrodisilaanthracene are studied by the...
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Diselenide-bond replacement of the external disulfide bond of insulin increases its oligomerization leading to sustained activity
Seleno-insulin, a class of artificial insulin analogs, in which one of the three disulfide-bonds (S-S’s) of wild-type insulin (Ins) is replaced by a...
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α-proton Chemical Shift Index and Amide Proton Chemical Shift Temperature Coefficient of Melittin in Methanol: Indicators for a Helix Structure and an Intra-Molecular Hydrogen Bond?
The methods of the α-proton chemical shift index (CSI) and the amide proton (NH) chemical shift temperature coefficient (Δδ/ΔT) were found...
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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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Quantum Chemical Topology: on Bonds and Potentials
In this essay-like review two different aspects of the “Quantum Chemical Topology” (QCT) approach are critically discussed at great length. One is...
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Transition Metal Catalyzed σ-Bond Activation and Formation Reactions
The factors controlling the transition metal catalyzed σ-bond (including H-H, C-H and C-C) activation and formation, the fundamental steps of many...
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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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Chemical Information and Molecular Similarity
Molecular structures are determinants of molecular properties including physicochemical properties, biological activities, and toxicities. The atom...
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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...