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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 a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cubane
Cubane is a synthetic hydrocarbon compound with the Chemical formula, formula . It consists of eight carbon atoms arranged at the corners of a Cube (geometry), 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 molecular geometry, bond angles". The cubic shape requires the carbon atoms to adopt an unusually sharp 90° bonding angle, which would be highly strain (chemistry), strained as compared to the tetrahedral molecular geometry#Tetrahedral bond angle, 109.45° angle of a tetrahedral geometry, tetrahedral carbon. Once formed, cubane is quite kinetic stability, kinetically stable, due to a lack of readily available decomposition paths. It is the simplest hydrocarbon with octahedral symmetry. Havi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hypercube
In geometry, a hypercube is an ''n''-dimensional analogue of a square ( ) and a cube ( ); the special case for is known as a ''tesseract''. 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 i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Tesseract
In geometry, a tesseract or 4-cube is a four-dimensional hypercube, analogous to a two-dimensional square and a three-dimensional cube. Just as the perimeter of the square consists of four edges and the surface of the cube consists of six square faces, the hypersurface of the tesseract consists of eight cubical cells, meeting at right angles. The tesseract is one of the six convex regular 4-polytopes. The tesseract is also called an 8-cell, C8, (regular) octachoron, or cubic prism. It is the four-dimensional measure polytope, taken as a unit for hypervolume. Coxeter labels it the 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 ( 'ray'), referring to the four edges from each vertex to other vertices. Hinton orig ... [...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 bond, 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 creating polyethylene, which is a widely used plastic containing polymer chains of ethylene units in various chain lengths. Production greenhouse gas emissions, emits greenhouse gases, including methane from feedstock production and carbon dioxide from any non-sustainable energy used. Ethylene is also an important natural plant hormone and is used in agriculture to induce 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 con ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cyclohexene
Cyclohexene is a hydrocarbon with the formula . It is a cycloalkene. At room temperature, cyclohexene is a colorless liquid with a sharp odor. Among its uses, it is an chemical intermediate, intermediate in the commercial synthesis of nylon. Production and uses Cyclohexene is produced by the partial hydrogenation of benzene, a process developed by the Asahi Chemical company. The main product of the process is cyclohexane because cyclohexene is more easily hydrogenated than benzene. In the laboratory, it can be prepared by dehydration reaction, 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 dehydrogenation, dehydrogenated to give cyclohexanone, a precursor to caprolactam. The oxidative cleavage of cyclohexene gives adipic acid. Hydrogen peroxide is used as the oxid ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
Computational chemistry is a branch of chemistry that uses computer simulations 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. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion (dihydrogen cation), achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena. Overview Computational chemistry differs from theoretical chemistry, which involves a mathematical description of chem ... [...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 - that is, functions that accept a function as input and output a single real number. 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 m ... [...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 An editor-in-chief (EIC), also known as lead editor or chief editor, is a publication's editorial leader who has final responsibility for its operations and policies. The editor-in-chief heads all departments of the organization and is held accoun ... are David C. Clary, B. Dietzek, K-L. Han, anA. Karton External links * Chemical physics journals Academic journals 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 Motion (physics), 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 dynamics (mechanics), dynamic "evolution" of the system. In the most common version, the trajectory, trajectories of atoms and molecules are determined by Numerical integration, numerically solving Newton's laws of motion, Newton's equations of motion for a system of interacting particles, where Force (physics), forces between the particles and their potential energy, potential energies are often calculated using interatomic potentials or molecular mechanics, molecular mechanical Force field (chemistry), 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 analyt ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basic Zinc Acetate
Zinc acetate is a Salt (chemistry), salt with the chemical formula, formula Zn(CH3CO2)2, which commonly occurs as the Hydrate, 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., Zinc and the common cold, 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 ... [...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. : 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 in organic solvents (ch ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
