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Phosphirenium Ion
Phosphirenium ions () are a series of organophosphorus compounds containing unsaturated three-membered ring phosphorus (V) Heterocyclic compound, heterocycles and σ*-aromaticity is believed to be present in such molecules. Many of the salts containing phosphirenium ions have been isolated and characterized by Nuclear magnetic resonance spectroscopy, NMR spectroscopy and X-ray crystallography. Synthesis The first series of phosphirenium ions were synthesized by reacting alkynes with methyl- or phenylphosphonous dichloride and aluminum trichloride. These reactions may be regarded as formal addition of "RClP+" to alkynes. [2+1]-cycloaddition reactions between phosphaalkynes and chlorocarbene give phosphirenes, which serve as starting materials for the generation of phosphirenium species. Treatment of diphenylphosphine oxide with diphenylacetylene affords phosphirenium species. Phosphirenium ions can also be obtained from reaction between phosphiranes and alkynes, where "RClP+ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Sigmaaromaticity
In chemistry, aromaticity is a chemical property of cyclic compound, cyclic (ring (chemistry), ring-shaped), ''typically'' plane (geometry), planar (flat) molecular structures with pi bonds in Resonance (chemistry), resonance (those containing delocalized electrons) that gives increased stability compared to saturated compounds having single bonds, and other geometric or connective open-chain compound, non-cyclic arrangements with the same set of atoms. Aromatic rings are very stable and do not break apart easily. Organic compounds that are not aromatic are classified as aliphatic compounds—they might be alicyclic compound, cyclic, but only aromatic rings have enhanced stability. The term ''aromaticity'' with this meaning is historically related to the concept of having an aroma, but is a distinct property from that meaning. Since the most common aromatic compounds are derivatives of benzene (an aromatic hydrocarbon common in petroleum and petrochemical, its distillates), the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fock Matrix
In the Hartree–Fock method of quantum mechanics, the Fock matrix is a matrix approximating the single-electron energy operator of a given quantum system in a given set of basis vectors. It is most often formed in computational chemistry when attempting to solve the Roothaan equations for an atomic or molecular system. The Fock matrix is actually an approximation to the true Hamiltonian operator of the quantum system. It includes the effects of electron-electron repulsion only in an average way. Because the Fock operator is a one-electron operator, it does not include the electron correlation energy. The Fock matrix is defined by the Fock operator. For the restricted case which assumes closed-shell orbitals and single- determinantal wavefunctions, the Fock operator for the ''i''-th electron is given by:Levine, I.N. (1991) ''Quantum Chemistry'' (4th ed., Prentice-Hall), p.403 :\hat F(i) = \hat h(i)+\sum_^ \hat J_j(i)-\hat K_j(i)/math> where: :\hat F(i) is the Fock operator ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Natural Population Analysis
Nature, in the broadest sense, is the physical world or universe. "Nature" can refer to the phenomena of the physical world, and also to life in general. The study of nature is a large, if not the only, part of science. Although humans are part of nature, human activity is often understood as a separate category from other natural phenomena. The word ''nature'' is borrowed from the Old French ''nature'' and is derived from the Latin word ''natura'', or "essential qualities, innate disposition", and in ancient times, literally meant " birth". In ancient philosophy, ''natura'' is mostly used as the Latin translation of the Greek word '' physis'' (φύσις), which originally related to the intrinsic characteristics of plants, animals, and other features of the world to develop of their own accord. The concept of nature as a whole, the physical universe, is one of several expansions of the original notion; it began with certain core applications of the word φύσις by ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronegativity
Electronegativity, symbolized as , is the tendency for an atom of a given chemical element to attract shared electrons (or electron density) when forming a chemical bond. An atom's electronegativity is affected by both its atomic number and the distance at which its valence electrons reside from the charged nucleus. The higher the associated electronegativity, the more an atom or a substituent group attracts electrons. Electronegativity serves as a simple way to quantitatively estimate the bond energy, and the sign and magnitude of a bond's chemical polarity, which characterizes a bond along the continuous scale from covalent to ionic bonding. The loosely defined term electropositivity is the opposite of electronegativity: it characterizes an element's tendency to donate valence electrons. On the most basic level, electronegativity is determined by factors like the nuclear charge (the more protons an atom has, the more "pull" it will have on electrons) and the number and location ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Orbital Diagram
A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) method in particular. A fundamental principle of these theories is that as atoms bond to form molecules, a certain number of atomic orbitals combine to form the same number of molecular orbitals, although the electrons involved may be redistributed among the orbitals. This tool is very well suited for simple diatomic molecules such as dihydrogen, dioxygen, and carbon monoxide but becomes more complex when discussing even comparatively simple polyatomic molecules, such as methane. MO diagrams can explain why some molecules exist and others do not. They can also predict bond strength, as well as the electronic transitions that can take place. History Qualitative MO theory was introduced in 1928 by Robert S. Mulliken and Friedrich Hund. A mathematical description w ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Frustrated Lewis Pair
A frustrated Lewis pair (FLP) is a compound or mixture containing a Lewis acid and a Lewis base that, because of steric hindrance, cannot combine to form a classical adduct. Many kinds of FLPs have been devised, and many simple substrates exhibit activation. The discovery that some FLPs split H2 triggered a rapid growth of research into FLPs. Because of their "unquenched" reactivity, such systems are reactive toward substrates that can undergo heterolysis. For example, many FLPs split hydrogen molecules. Thus, a mixture of tricyclohexylphosphine (PCy3) and tris(pentafluorophenyl)borane reacts with hydrogen to give the respective phosphonium and borate ions: :PCy3 + B(C6F5)3 + H2 -> PCy3 B(C6F5)3 This reactivity has been exploited to produce FLPs which catalyse hydrogenation reactions. Small molecule activation Frustrated Lewis pairs have been shown to activate many small molecules, either by inducing heterolysis or by coordination. Hydrogen The discovery that some ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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