|
Metal L-edge
Metal L-edge spectroscopy is a spectroscopic technique used to study the electronic structures of transition metal atoms and complexes. This method measures X-ray absorption caused by the excitation of a metal 2p electron to unfilled d orbitals (e.g. 3d for first-row transition metals), which creates a characteristic absorption peak called the L-edge. Similar features can also be studied by Electron Energy Loss Spectroscopy. According to the selection rules, the transition is formally electric-dipole allowed, which not only makes it more intense than an electric-dipole forbidden metal K pre-edge (1s → 3d) transition, but also makes it more feature-rich as the lower required energy (~400-1000 eV from scandium to copper) results in a higher-resolution experiment. In the simplest case, that of a cupric (CuII) complex, the 2p → 3d transition produces a 2p53d10 final state. The 2p5 core hole created in the transition has an orbital angular momentum L=1 which then couples to ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Octahedral Molecular Geometry
In chemistry, octahedral molecular geometry, also called square bipyramidal, describes the shape of compounds with six atoms or groups of atoms or ligands symmetrically arranged around a central atom, defining the vertices of an octahedron. The octahedron has eight faces, hence the prefix ''octa''. The octahedron is one of the Platonic solids, although octahedral molecules typically have an atom in their centre and no bonds between the ligand atoms. A perfect octahedron belongs to the point group Oh. Examples of octahedral compounds are sulfur hexafluoride SF6 and molybdenum hexacarbonyl Mo(CO)6. The term "octahedral" is used somewhat loosely by chemists, focusing on the geometry of the bonds to the central atom and not considering differences among the ligands themselves. For example, , which is not octahedral in the mathematical sense due to the orientation of the bonds, is referred to as octahedral. The concept of octahedral coordination geometry was developed by Alfred Wern ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ligand K-edge
In X-ray absorption spectroscopy, the K-edge is a sudden increase in x-ray absorption occurring when the energy of the X-rays is just above the binding energy of the innermost electron shell of the atoms interacting with the photons. The term is based on X-ray notation, where the innermost electron shell is known as the K-shell. Physically, this sudden increase in attenuation is caused by the photoelectric absorption of the photons. For this interaction to occur, the photons must have more energy than the binding energy of the K-shell electrons (K-edge). A photon having an energy just above the binding energy of the electron is therefore more likely to be absorbed than a photon having an energy just below this binding energy or significantly above it. The energies near the K-edge are also objects of study, and provide other information. Use The two radiocontrast agents iodine and barium have ideal K-shell binding energies for absorption of X-rays: 33.2 keV and 37.4 keV re ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Functional Theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Configuration Interaction
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, ''configuration'' simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), ''interaction'' means the mixing (interaction) of different electronic configurations (states). Due to the long CPU time and large memory required for CI calculations, the method is limited to relatively small systems. In contrast to the Hartree–Fock method, in order to account for electron correlation, CI uses a variational wave function that is a linear combination of configuration state functions (CSFs) built from spin orbitals (denoted by the superscript ''SO''), : \Psi = \sum_ c_ \Phi_^ = c_0\Phi_0^ + c_1\Phi_1^ + where Ψ is ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ferric L-edge
In chemistry, iron(III) refers to the element iron in its +3 oxidation state. In ionic compounds (salts), such an atom may occur as a separate cation (positive ion) denoted by Fe3+. The adjective ferric or the prefix ferri- is often used to specify such compounds — as in "ferric chloride" for iron(III) chloride, . The adjective "ferrous" is used instead for iron(II) salts, containing the cation Fe2+. The word ferric is derived from the Latin word ''ferrum'' for iron. Iron(III) metal centres also occur in coordination complexes, such as in the anion ferrioxalate, , where three bidentate oxalate ions surrounding the metal centre; or, in organometallic compounds, such as the ferrocenium cation , where two cyclopentadienyl anions are bound to the FeIII centre. Iron is almost always encountered in the oxidation states 0 (as in the metal), +2, or +3. Iron(III) is usually the most stable form in air, as illustrated by the pervasiveness of rust, an insoluble iron(III)-containing ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cyanide
Cyanide is a naturally occurring, rapidly acting, toxic chemical that can exist in many different forms. In chemistry, a cyanide () is a chemical compound that contains a functional group. This group, known as the cyano group, consists of a carbon atom triple-bonded to a nitrogen atom. In inorganic cyanides, the cyanide group is present as the anion . Soluble salts such as sodium cyanide (NaCN) and potassium cyanide (KCN) are highly toxic. Hydrocyanic acid, also known as hydrogen cyanide, or HCN, is a highly volatile liquid that is produced on a large scale industrially. It is obtained by acidification of cyanide salts. Organic cyanides are usually called nitriles. In nitriles, the group is linked by a covalent bond to carbon. For example, in acetonitrile (), the cyanide group is bonded to methyl (). Although nitriles generally do not release cyanide ions, the cyanohydrins do and are thus rather toxic. Bonding The cyanide ion is isoelectronic with carbon monoxide a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ferricyanide
Ferricyanide is the anion e(CN)6sup>3−. It is also called hexacyanoferrate(III) and in rare, but systematic nomenclature, hexacyanidoferrate(III). The most common salt of this anion is potassium ferricyanide, a red crystalline material that is used as an oxidant in organic chemistry. Properties e(CN)6sup>3− consists of a Fe3+ center bound in octahedral geometry to six cyanide ligands. The complex has Oh symmetry. The iron is low spin and easily reduced to the related ferrocyanide ion e(CN)6sup>4−, which is a ferrous (Fe2+) derivative. This redox couple is reversible and entails no making or breaking of Fe–C bonds: : e(CN)6sup>3− + e− ⇌ e(CN)6sup>4− This redox couple is a standard in electrochemistry. Compared to main group cyanides like potassium cyanide, ferricyanides are much less toxic because of the strong bond between the cyanide ion (CN− ) and the Fe3+. They do react with mineral acids, however, to release highly toxic hydrogen cyanide gas. Us ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Pi Backbonding
In chemistry, π backbonding, also called π backdonation, is when electrons move from an atomic orbital on one atom to an appropriate symmetry antibonding orbital on a ''π-acceptor ligand''. It is especially common in the organometallic chemistry of transition metals with multi-atomic ligands such as carbon monoxide, ethylene or the nitrosonium cation. Electrons from the metal are used to bond to the ligand, in the process relieving the metal of excess negative charge. Compounds where π backbonding occurs include Ni(CO)4 and Zeise's salt. IUPAC offers the following definition for backbonding: A description of the bonding of π-conjugated ligands to a transition metal which involves a synergic process with donation of electrons from the filled π-orbital or lone electron pair orbital of the ligand into an empty orbital of the metal (donor–acceptor bond), together with release (back donation) of electrons from an ''n''d orbital of the metal (which is of π-symmetry with res ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Charge-transfer Complex
In chemistry, a charge-transfer (CT) complex or electron-donor-acceptor complex describes a type of supramolecular assembly of two or more molecules or ions. The assembly consists of two molecules that self-attract through electrostatic forces, i.e., one has at least partial negative charge and the partner has partial positive charge, referred to respectively as the electron acceptor and electron donor. In some cases, the degree of charge transfer is "complete", such that the CT complex can be classified as a salt. In other cases, the charge-transfer association is weak, and the interaction can be disrupted easily by polar solvents. Examples Electron donor-acceptor complexes A number of organic compounds form charge-transfer complex, which are often described as electron-donor-acceptor complexes (EDA complexes). Typical acceptors are nitrobenzenes or tetracyanoethylene. The strength of their interaction with electron donors correlates with the ionization potentials of the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
VBCI
The Véhicule Blindé de Combat d'Infanterie (English: ''Armoured Infantry Fighting Vehicle'') or VBCI is a French Infantry fighting vehicle designed and manufactured by GIAT Industries (now Nexter Systems) and Renault Trucks Defense to replace the AMX-10P. The first units entered active service with the French Army in 2008. 630 units were ordered and full delivery was completed in 2018. Spain and the UK have notably shown interest in acquiring the vehicle but ultimately opted for domestic options instead. The VBCI is built on an aluminium hull which carries a modular THD steel and titanium armour that can be replaced in the field. The 8x8 wheeled design was chosen to make the VBCI more comfortable, less costly as well as easier to maintain on war theaters than a tracked vehicle would be, while giving it sufficient mobility to complement the Leclerc tank. The VBCI is also designed to be transportable by the Airbus A400M, thanks to an empty mass of less than 18 tons. History ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Tanabe–Sugano Diagram
In coordination chemistry, Tanabe–Sugano diagrams are used to predict absorptions in the ultraviolet (UV), visible and infrared (IR) electromagnetic spectrum of coordination compounds. The results from a Tanabe–Sugano diagram analysis of a metal complex can also be compared to experimental spectroscopic data. They are qualitatively useful and can be used to approximate the value of 10Dq, the ligand field splitting energy. Tanabe–Sugano diagrams can be used for both high spin and low spin complexes, unlike Orgel diagrams, which apply only to high spin complexes. Tanabe–Sugano diagrams can also be used to predict the size of the ligand field necessary to cause high-spin to low-spin transitions. In a Tanabe–Sugano diagram, the ground state is used as a constant reference, in contrast to Orgel diagrams. The energy of the ground state is taken to be zero for all field strengths, and the energies of all other terms and their components are plotted with respect to the ground ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
-oxide-sample.jpg "Click for more on -> Ferric L-edge")
