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Clar's Rule
In organic and physical organic chemistry, Clar's rule is an empirical rule that relates the chemical stability of a molecule to its aromaticity. It was introduced in 1972 by the Austrian organic chemist Erich Clar in his book ''The Aromatic Sextet''. The rule states that given a polycyclic aromatic hydrocarbon, the resonance structure most important to characterize its properties is that with the largest number of aromatic π-sextets i.e. benzene-like moieties. The rule In general, the chemical structure of a given polycyclic aromatic hydrocarbon allows more than one resonance structure: these are sometimes referred to as '' Kekulé resonance structures''. Some such structures may contain ''aromatic π-sextets'', namely groups of six π-electrons localized in a benzene-like moiety and separated by adjacent rings through C–C bonds. An aromatic π-sextet can be represented by a circle, as in the case of the anthracene molecule (below). Clar's rule states that for a benzenoid ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Organic Chemistry
Organic chemistry is a subdiscipline within chemistry involving the science, scientific study of the structure, properties, and reactions of organic compounds and organic matter, organic materials, i.e., matter in its various forms that contain carbon atoms.Clayden, J.; Greeves, N. and Warren, S. (2012) ''Organic Chemistry''. Oxford University Press. pp. 1–15. . Study of structure determines their structural formula. Study of properties includes Physical property, physical and Chemical property, chemical properties, and evaluation of Reactivity (chemistry), chemical reactivity to understand their behavior. The study of organic reactions includes the organic synthesis, chemical synthesis of natural products, drugs, and polymers, and study of individual organic molecules in the laboratory and via theoretical (in silico) study. The range of chemicals studied chemistry includes hydrocarbons (compounds containing only carbon and hydrogen) as well as compounds based on carbon, but a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Diradicaloid
Biradicaloids or diradicaloids are molecules with two Radical (chemistry), radical electrons that have significant interaction with each other. The two unpaired electrons are coupled and can either form a Singlet state, singlet ground state (Antiferromagnetism, antiferromagnetic coupling) or a Triplet state, triplet ground state (Ferromagnetism, ferromagnetic coupling) (Figure 1). This is in contrast to "disbiradicals," where the two radical electrons have no significant interaction and act independently as isolated radical species. Diradical, Diradicals are characterized by their diradical character, commonly quantified using an indicator \gamma. In the limit of fully Degenerate energy levels, degenerate frontier Molecular orbital, molecular orbitals, \gamma approaches a value of 1, representing 100% diradical character. However, diradicaloids have a small gap between the HOMO and LUMO, highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) and ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hexacene
Hexacene is an aromatic compound consisting of six linearly-fused benzene rings. It is a blue-green, air-stable solid with low solubility. Hexacene is one of a series of linear polycyclic molecules created by such aromatic ring fusions, a series termed acenes; the previous in the series is pentacene (with five fused rings) and the next is heptacene (with seven). It and other acenes and their derivatives have been investigated in potential applications related to organic semiconductors. Like larger acenes, hexacene is poorly soluble, but derivatives have been prepared with improved solubility, such as 6,15-Bis(tri-t-butylsilylethynyl)hexacene, which melts with decomposition at 96 °C. Syntheses and structure Hexacene has been the subject of many syntheses. One route uses thermal decarbonylation of a monoketone precursor. Further reading *First synthesis: **Marschalk, C. Linear hexacenes. Bull. Soc. Chim. Fr. 6, 1112–1121 (1939). ** ** *By dehydrogenation of ''hexacosahyd ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Pentacene
Pentacene () is a polycyclic aromatic hydrocarbon consisting of five linearly-fused benzene () rings. This highly conjugated compound is an organic semiconductor. The compound generates excitons upon absorption of ultra-violet ( UV) or visible light; this makes it very sensitive to oxidation. For this reason, this compound, which is a purple powder, slowly degrades upon exposure to air and light. Structurally, pentacene is one of the linear acenes, the previous one being tetracene (four fused benzene rings) and the next one being hexacene (six fused benzene rings). In August 2009, a group of researchers from IBM published experimental results of imaging a single molecule of pentacene using an atomic force microscope. In July 2011, they used a modification of scanning tunneling microscopy to experimentally determine the shapes of the highest occupied and lowest unoccupied molecular orbitals. In 2012, pentacene-doped ''p''-terphenyl was shown to be effective as the amplifi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Tetracene
Tetracene, also called naphthacene, is a polycyclic aromatic hydrocarbon. It has the appearance of a pale orange powder. Tetracene is the four-ringed member of the series of acenes. Tetracene is a molecular organic semiconductor, used in organic field-effect transistors (OFETs) and organic light-emitting diodes (OLEDs). Tetracene can be used as a gain medium in dye lasers as a sensitiser in chemoluminescence. Napthacene is the main component of the tetracycline class of antibiotics. History and synthesis In 1884, W. Roser attempted to synthesize a compound called "Aethindiphtalyls" (literally "ethyne diphthalyl") by heating 3 parts of phthalic anhydride, 3 parts of succinic acid and one part of sodium acetate according to Siegmund Gabriel's procedure. And then he found that there was a brick-red byproduct was produced in a large amount in the reaction, which was called "Isoäthindiphtalid" ("Isoethyne diphthalide") and founded to be an isomer of "Aethindiphtalyls". In 189 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Acene
In organic chemistry, the acenes or polyacenes are a class of organic compounds and polycyclic aromatic hydrocarbons made up of benzene () rings which have been linearly fused. They follow the general molecular formula . The larger representatives have potential interest in optoelectronic applications and are actively researched in chemistry and electrical engineering. Pentacene has been incorporated into organic field-effect transistors, reaching charge carrier mobilities as high as 5 cm2/Vs. The first 5 unsubstituted members are listed in the following table: Hexacene is not stable in air, and dimerises upon isolation. Heptacene (and larger acenes) is very reactive and has only been isolated in a matrix. However, bis(trialkylsilylethynylated) versions of heptacene have been isolated as crystalline solids. Larger acenes Due to their increased conjugation length the larger acenes are also studied. Theoretically, a number of reports are available on longer chains u ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Anthracene Clar2
Anthracene is a solid polycyclic aromatic hydrocarbon (PAH) of formula C14H10, consisting of three fused benzene rings. It is a component of coal tar. Anthracene is used in the production of the red dye alizarin and other dyes, as a scintillator to detect high energy particles, as production of pharmaceutical drugs. Anthracene is colorless but exhibits a blue (400–500 nm peak) fluorescence under ultraviolet radiation. History and etymology Crude anthracene (with a melting point of only 180°) was discovered in 1832 by Jean-Baptiste Dumas and Auguste Laurent who crystalized it from a fraction of coal tar later known as "anthracene oil". Since their (inaccurate) measurements showed the proportions of carbon and hydrogen of it to be the same as in naphthalene, Laurent called it ''paranaphtaline'' in his 1835 publication of the discovery, which is translated to English as paranaphthalene. Two years later, however, he decided to rename the compound to its modern name derived fr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Phenanthrene Clar
Phenanthrene is a polycyclic aromatic hydrocarbon (PAH) with formula C14H10, consisting of three fused benzene rings. It is a colorless, crystal-like solid, but can also appear yellow. Phenanthrene is used to make dyes, plastics, pesticides, explosives, and drugs. It has also been used to make bile acids, cholesterol and steroids. Phenanthrene occurs naturally and also is a man-made chemical. Commonly, humans are exposed to phenanthrene through inhalation of cigarette smoke, but there are many routes of exposure. Animal studies have shown that phenanthrene is a potential carcinogen. However, according to IARC, it is not identified as a probable, possible or confirmed human carcinogen. Phenanthrene's three fused rings are angled as in the phenacenes, rather than straight as in the acenes. The compounds with a phenanthrene skeleton but with nitrogen atoms in place of CH sites are known as phenanthrolines. History and etymology Phenanthrene was discovered in coal tar in 1872 ind ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Superposition
Quantum superposition is a fundamental principle of quantum mechanics that states that linear combinations of solutions to the Schrödinger equation are also solutions of the Schrödinger equation. This follows from the fact that the Schrödinger equation is a linear differential equation in time and position. More precisely, the state of a system is given by a linear combination of all the eigenfunctions of the Schrödinger equation governing that system. An example is a qubit used in quantum information processing. A qubit state is most generally a superposition of the basis states , 0 \rangle and , 1 \rangle: : , \Psi \rangle = c_0, 0\rangle + c_1, 1\rangle, where , \Psi \rangle is the quantum state of the qubit, and , 0 \rangle, , 1 \rangle denote particular solutions to the Schrödinger equation in Dirac notation weighted by the two probability amplitudes c_0 and c_1 that both are complex numbers. Here , 0 \rangle corresponds to the classical 0 bit, and , 1 \r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanics
Quantum mechanics is the fundamental physical Scientific theory, theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms. Reprinted, Addison-Wesley, 1989, It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science. Quantum mechanics can describe many systems that classical physics cannot. Classical physics can describe many aspects of nature at an ordinary (macroscopic and Microscopic scale, (optical) microscopic) scale, but is not sufficient for describing them at very small submicroscopic (atomic and subatomic) scales. Classical mechanics can be derived from quantum mechanics as an approximation that is valid at ordinary scales. Quantum systems have Bound state, bound states that are Quantization (physics), quantized to Discrete mathematics, discrete values of energy, momentum, angular momentum, and ot ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Double Bond
In chemistry, a double bond is a covalent bond between two atoms involving four bonding electrons as opposed to two in a single bond. Double bonds occur most commonly between two carbon atoms, for example in alkenes. Many double bonds exist between two different elements: for example, in a carbonyl group between a carbon atom and an oxygen atom. Other common double bonds are found in azo compounds (N=N), imines (C=N), and sulfoxides (S=O). In a skeletal formula, a double bond is drawn as two parallel lines (=) between the two connected atoms; typographically, the equals sign is used for this. Double bonds were introduced in chemical notation by Russian chemist Alexander Butlerov. Double bonds involving carbon are stronger and shorter than single bonds. The bond order is two. Double bonds are also electron-rich, which makes them potentially more reactive in the presence of a strong electron acceptor (as in addition reactions of the halogens). File:Ethene structural.svg, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Graph
In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds. Its vertices are labeled with the kinds of the corresponding atoms and edges are labeled with the types of bonds. For particular purposes any of the labelings may be ignored. A hydrogen-depleted molecular graph or hydrogen-suppressed molecular graph is the molecular graph with hydrogen vertices deleted. In some important cases (topological index calculation etc.) the following classical definition is sufficient: a molecular graph is a connected, undirected graph which admits a one-to-one correspondence with the structural formula of a chemical compound in which the vertices of the graph correspond to atoms of the molecule and edges of the graph correspond to chemical ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
