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Observation of site-selective chemical bond changes via ultrafast chemical shifts
The concomitant motion of electrons and nuclei on the femtosecond time scale marks the fate of chemical and biological processes. Here we demonstrate...
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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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Testing Chemical Bond Theories with Quantum Crystallography
Can we see the chemical bonds? The chemical bond is not a quantum mechanical observable. The sticks linking spheres (atoms) in experimental crystal...
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The role of halogens in Au–S bond cleavage for energy-differentiated catalysis at the single-bond limit
The transformation from one compound to another involves the breaking and formation of chemical bonds at the single-bond level, especially during...
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Mechanical and chemical surface treatment enhances bond strength between zirconia and orthodontic brackets: an in vitro study
ObjectivesTo assess the shear bond strength (SBS) between metal orthodontic brackets and zirconia after receiving different mechanical and chemical...
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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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Bond order and bond energies
This work describes the concept of bond order. It shows that covalent bond energy is correlated to bond order. Simple expressions which included bond...
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Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4
KMnO 4 has unusual formal manganese oxidation state Mn +7 that seems puzzling: the energy of creating such ion (119 eV) is much greater than the energy...
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Crystalline structure, chemical bond characteristics, and microwave dielectric properties of temperature-stable (1 − x)SrLaAlO4 − xCaYAlO4 (0 ≤ x ≤ 1) ceramics
(1 − x)SrLaAlO 4 − xCaYAlO 4 (0 ≤ x ≤ 1) ceramic samples were prepared via a high-temperature solid-state method at 1500 °C. The phase assemblage,...
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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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Quantum Chemical Basis of Chemical Bonds
In this book, we will discuss the rare earth materials which include the theory and application. We will introduce some important concepts in this...
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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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Hydrogen Bond in Solids Under High Pressure
Hydrogen bond represents a directional molecular interaction with the strength between a van der Waals interaction and a covalent bond. Its...
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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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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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Shedding light on the role of interfacial chemical bond in heterojunction photocatalysis
Faced with the growing consumption of fossil fuels and the consequent energy/ecological crisis, photocatalysis has become a realistic option to...
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Some bond-additive topological indices of four types of dendrimers
Numerical values that capture the symmetry of molecular structures are called topological indices. Topological indices are said to be bond-additive...
