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Hypercubane
Hypercubane is a hypothetical polycyclic hydrocarbon with the chemical formula C40H24. It is a molecular analog of the four-dimensional hypercube or tesseract. Hypercubane possesses an unconventional geometry of the carbon framework. It has ''Oh'' symmetry like classic cubane C8H8. The structure is that of octamethyl cubane—a carbon attached to each corner of cubane itself—having each of those carbon substituents joined to each of its neighbors by an ethylene-1,2-diyl linker to form an outer cage. The edge of each inner core and its outer linker form a cyclohexene. History Hypercubane was first proposed in 2014 by Pichierri and studied computationally by density functional theory. The initial model of hypercubane was constructed from octamethylcubane by removing unnecessary hydrogen atoms and adding the ethylene bridges as well as intercarbon bonds between the sp2 and sp3 atoms. To facilitate the future hypercubane spectroscopic identification chemical shifts for both 13C ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cubane
Cubane () is a synthetic hydrocarbon compound that consists of eight carbon atoms arranged at the corners of a cube, with one hydrogen atom attached to each carbon atom. A solid crystalline substance, cubane is one of the Platonic hydrocarbons and a member of the prismanes. It was first synthesized in 1964 by Philip Eaton and Thomas Cole. Before this work, Eaton believed that cubane would be impossible to synthesize due to the "required 90 degree bond angles". The cubic shape requires the carbon atoms to adopt an unusually sharp 90° bonding angle, which would be highly strained as compared to the 109.45° angle of a tetrahedral carbon. Once formed, cubane is quite kinetically stable, due to a lack of readily available decomposition paths. It is the simplest hydrocarbon with octahedral symmetry. Having high potential energy but kinetic stability makes cubane and its derivative compounds useful for controlled energy storage. For example, octanitrocubane and heptanitrocubane have ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hypercube
In geometry, a hypercube is an ''n''-dimensional analogue of a square () and a cube (). It is a closed, compact, convex figure whose 1- skeleton consists of groups of opposite parallel line segments aligned in each of the space's dimensions, perpendicular to each other and of the same length. A unit hypercube's longest diagonal in ''n'' dimensions is equal to \sqrt. An ''n''-dimensional hypercube is more commonly referred to as an ''n''-cube or sometimes as an ''n''-dimensional cube. The term measure polytope (originally from Elte, 1912) is also used, notably in the work of H. S. M. Coxeter who also labels the hypercubes the γn polytopes. The hypercube is the special case of a hyperrectangle (also called an ''n-orthotope''). A ''unit hypercube'' is a hypercube whose side has length one unit. Often, the hypercube whose corners (or ''vertices'') are the 2''n'' points in R''n'' with each coordinate equal to 0 or 1 is called ''the'' unit hypercube. Construction A hyp ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Tesseract
In geometry, a tesseract is the four-dimensional analogue of the cube; the tesseract is to the cube as the cube is to the square. Just as the surface of the cube consists of six square faces, the hypersurface of the tesseract consists of eight cubical cells. The tesseract is one of the six convex regular 4-polytopes. The tesseract is also called an 8-cell, C8, (regular) octachoron, octahedroid, cubic prism, and tetracube. It is the four-dimensional hypercube, or 4-cube as a member of the dimensional family of hypercubes or measure polytopes. Coxeter labels it the \gamma_4 polytope. The term ''hypercube'' without a dimension reference is frequently treated as a synonym for this specific polytope. The ''Oxford English Dictionary'' traces the word ''tesseract'' to Charles Howard Hinton's 1888 book ''A New Era of Thought''. The term derives from the Greek ( 'four') and from ( 'ray'), referring to the four edges from each vertex to other vertices. Hinton originally spell ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ethylene
Ethylene (IUPAC name: ethene) is a hydrocarbon which has the formula or . It is a colourless, flammable gas with a faint "sweet and musky" odour when pure. It is the simplest alkene (a hydrocarbon with carbon-carbon double bonds). Ethylene is widely used in the chemical industry, and its worldwide production (over 150 million tonnes in 2016) exceeds that of any other organic compound. Much of this production goes toward polyethylene, a widely used plastic containing polymer chains of ethylene units in various chain lengths. Ethylene is also an important natural plant hormone and is used in agriculture to force the ripening of fruits. The hydrate of ethylene is ethanol. Structure and properties This hydrocarbon has four hydrogen atoms bound to a pair of carbon atoms that are connected by a double bond. All six atoms that comprise ethylene are coplanar. The H-C-H angle is 117.4°, close to the 120° for ideal sp² hybridized carbon. The molecule is also relatively weak: rota ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cyclohexene
Cyclohexene is a hydrocarbon with the formula C6H10. This cycloalkene is a colorless liquid with a sharp smell. It is an intermediate in various industrial processes. Cyclohexene is not very stable upon long term storage with exposure to light and air because it forms peroxides. Production and uses Cyclohexene is produced by the partial hydrogenation of benzene, a process developed by the Asahi Chemical company. In the laboratory, it can be prepared by dehydration of cyclohexanol. : : Reactions and uses Benzene is converted to cyclohexylbenzene by acid-catalyzed alkylation with cyclohexene. Cyclohexylbenzene is a precursor to both phenol and cyclohexanone. Hydration of cyclohexene gives cyclohexanol, which can be dehydrogenated to give cyclohexanone, a precursor to caprolactam. The oxidative cleavage of cyclohexene gives adipic acid. Hydrogen peroxide is used as the oxidant in the presence of a tungsten catalyst. Bromination gives 1,2-dibromocyclohexane. Structure Cyclohex ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vi ... [...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] |
Chemical Physics Letters
''Chemical Physics Letters'' is a biweekly peer-reviewed scientific journal covering research in chemical physics and physical chemistry. It was established in 1967 and is published by Elsevier. The editors-in-chief are David C. Clary David (; , "beloved one") (traditional spelling), , ''Dāwūd''; grc-koi, Δαυΐδ, Dauíd; la, Davidus, David; gez , ዳዊት, ''Dawit''; xcl, Դաւիթ, ''Dawitʿ''; cu, Давíдъ, ''Davidŭ''; possibly meaning "beloved one". w ..., B. Dietzek, K-L. Han, anA. Karton External links * Chemical physics journals Publications established in 1967 Elsevier academic journals English-language journals {{chem-journal-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods. However, long MD simulations are mathematically ill-conditioned, generating cumulative errors in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basic Zinc Acetate
Zinc acetate is a salt with the formula Zn(CH3CO2)2, which commonly occurs as the dihydrate Zn(CH3CO2)2·2H2O. Both the hydrate and the anhydrous forms are colorless solids that are used as dietary supplements. When used as a food additive, it has the E number E650. Uses Zinc acetate is a component of some medicines, e.g., lozenges for treating the common cold. Zinc acetate can also be used as a dietary supplement. As an oral daily supplement it is used to inhibit the body's absorption of copper as part of the treatment for Wilson's disease. Zinc acetate is also sold as an astringent in the form of an ointment, a topical lotion, or combined with an antibiotic such as erythromycin for the topical treatment of acne. It is commonly sold as a topical anti-itch ointment. Zinc acetate is used as the catalyst for the industrial production of vinyl acetate from acetylene: Approximately 1/3 of the worlds production uses this route, which because it is environmentally messy, is ma ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basic Beryllium Acetate
Basic beryllium acetate is the chemical compound with the formula Be4O(O2CCH3)6. This compound adopts a distinctive structure, but it has no applications and has been only lightly studied. It is a colourless solid that is soluble in organic solvents. Preparation It can be prepared by treating basic beryllium carbonate with hot acetic acid. : 2 + 6 AcOH → + 5 + 2 Basic beryllium acetate is insoluble in water but soluble in chloroform, consistent with it being nonpolar. It melts and sublimes in a vacuum without decomposition. Structure "Basic acetates" consist of an ensemble of metal centres bound to a central oxide ion, and a collection of acetate ligands. Basic beryllium acetate has a tetrahedral Be4O6+ core with acetates (CH3CO2−) spanning each of the pairs of Be2+ centres. It consists of interlocking six-membered Be2O3C rings. The structure is relevant to its considerable stability (the compound is distillable at 330 °C). Uses The solubility of the salt ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
