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Energy Profile (chemistry)
In theoretical chemistry, an energy profile is a theoretical representation of a chemical reaction or process as a single energetic pathway as the reactants are transformed into products. This pathway runs along the reaction coordinate, which is a parametric curve that follows the pathway of the reaction and indicates its progress; thus, energy profiles are also called reaction coordinate diagrams. They are derived from the corresponding potential energy surface (PES), which is used in computational chemistry to model chemical reactions by relating the energy of a molecule(s) to its structure (within the Born–Oppenheimer approximation). Qualitatively, the reaction coordinate diagrams (one-dimensional energy surfaces) have numerous applications. Chemists use reaction coordinate diagrams as both an analytical and pedagogical aid for rationalizing and illustrating kinetic and thermodynamic events. The purpose of energy profiles and surfaces is to provide a qualitative represen ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Theoretical Chemistry
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Overview Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy. The central place in theoretical chemistry is occupied by the doctrine of the interconnection of the structure and properties of molecular systems. It uses mathematical and physical methods to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties. In the most general sense, it is explanation o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Strain (chemistry)
In chemistry, a molecule experiences strain when its chemical structure undergoes some Stress (mechanics), stress which raises its internal energy in comparison to a strain-free reference Chemical compound, compound. The internal energy of a molecule consists of all the energy stored within it. A strained molecule has an additional amount of internal energy which an unstrained molecule does not. This extra internal energy, or strain energy, can be likened to a compression (physics), compressed spring (device), spring.Anslyn and Dougherty, ''Modern Physical Organic Chemistry'', University Science Books, 2006, Much like a compressed spring must be held in place to prevent release of its potential energy, a molecule can be held in an energetically unfavorable conformation by the Chemical bond, bonds within that molecule. Without the bonds holding the conformation in place, the strain energy would be released. Summary Thermodynamics The Chemical equilibrium, equilibrium of two c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Butane
Butane () is an alkane with the formula C4H10. Butane exists as two isomers, ''n''-butane with connectivity and iso-butane with the formula . Both isomers are highly flammable, colorless, easily liquefied gases that quickly vaporize at room temperature and pressure. Butanes are a trace components of natural gases (NG gases). The other hydrocarbons in NG include propane, ethane, and especially methane, which are more abundant. Liquefied petroleum gas is a mixture of propane and some butanes. The name butane comes from the root but- (from butyric acid, named after the Greek word for butter) and the suffix -ane (for organic compounds). History The first synthesis of butane was accidentally achieved by British chemist Edward Frankland in 1849 from ethyl iodide and zinc, but he had not realized that the ethyl radical dimerized and misidentified the substance. It was discovered in crude petroleum in 1864 by Edmund Ronalds, who was the first to describe its proper ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ethane
Ethane ( , ) is a naturally occurring Organic compound, organic chemical compound with chemical formula . At standard temperature and pressure, ethane is a colorless, odorless gas. Like many hydrocarbons, ethane is List of purification methods in chemistry, isolated on an industrial scale from natural gas and as a petrochemical by-product of oil refinery, petroleum refining. Its chief use is as feedstock for ethylene production. The ethyl group is formally, although rarely practically, derived from ethane. History Ethane was first synthesised in 1834 by Michael Faraday, applying electrolysis of a potassium acetate solution. He mistook the hydrocarbon product of this reaction for methane and did not investigate it further. The process is now called Kolbe electrolysis: : acetate, CH3COO− → CH3• + carbon dioxide, CO2 + electron, e− : CH3• + •CH3 → C2H6 During the period 1847–1849, in an effort to vindicate the radical theory of organic chemistry, Hermann Kolbe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Potential Energy Surface For Water
Potential generally refers to a currently unrealized ability. The term is used in a wide variety of fields, from physics to the social sciences to indicate things that are in a state where they are able to change in ways ranging from the simple release of energy by objects to the realization of abilities in people. The philosopher Aristotle incorporated this concept into his theory of potentiality and actuality (in Greek, ''dynamis'' and ''energeia''), translated into Latin as ''potentia'' and ''actualitas'' (earlier also ''possibilitas'' and ''efficacia''). a pair of closely connected principles which he used to analyze motion, causality, ethics, and physiology in his ''Physics'', ''Metaphysics'', ''Nicomachean Ethics'', and ''De Anima'', which is about the human psyche. That which is potential can theoretically be made actual by taking the right action; for example, a boulder on the edge of a cliff has potential to fall that could be actualized by pushing it over the edge. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bond Angle
Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of a molecule, i.e. they can be understood as approximately local and hence transferable properties. Determination The molecular geometry can be determined by various spectroscopic methods and diffraction methods. IR, microwave and Raman spectroscopy can give information about the molecule geometry from the details of the vibrational and rotational absorbance detected by these techniques. X-ray crystallography, neutron diffraction and electron diffraction can give molecu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ball And Spring Model And Corresponding Potential Energy Diagram
A ball is a round object (usually spherical, but sometimes ovoid) with several uses. It is used in ball games, where the play of the game follows the state of the ball as it is hit, kicked or thrown by players. Balls can also be used for simpler activities, such as catch or juggling. Balls made from hard-wearing materials are used in engineering applications to provide very low friction bearings, known as ball bearings. Black-powder weapons use stone and metal balls as projectiles. Although many types of balls are today made from rubber, this form was unknown outside the Americas until after the voyages of Columbus. The Spanish were the first Europeans to see the bouncing rubber balls (although solid and not inflated) which were employed most notably in the Mesoamerican ballgame. Balls used in various sports in other parts of the world prior to Columbus were made from other materials such as animal bladders or skins, stuffed with various materials. As balls are one of the mos ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Degrees Of Freedom (physics And Chemistry)
In physics and chemistry, a degree of freedom is an independent physical parameter in the chosen parameterization of a physical system. More formally, given a parameterization of a physical system, the number of degrees of freedom is the smallest number n of parameters whose values need to be known in order to always be possible to determine the values of ''all'' parameters in the chosen parameterization. In this case, any set of n such parameters are called degrees of freedom. The location of a particle in three-dimensional space requires three Coordinate system, position coordinates. Similarly, the direction and speed at which a particle moves can be described in terms of three velocity components, each in reference to the three dimensions of space. So, if the time evolution of the system is Deterministic system, deterministic (where the state at one instant uniquely determines its past and future position and velocity as a function of time), such a system has six degrees of f ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Point Charge
A point particle, ideal particle or point-like particle (often spelled pointlike particle) is an idealization of particles heavily used in physics. Its defining feature is that it lacks spatial extension; being dimensionless, it does not take up space. A point particle is an appropriate representation of any object whenever its size, shape, and structure are irrelevant in a given context. For example, from far enough away, any finite-size object will look and behave as a point-like object. Point masses and point charges, discussed below, are two common cases. When a point particle has an additive property, such as mass or charge, it is often represented mathematically by a Dirac delta function. In classical mechanics there is usually no concept of rotation of point particles about their "center". In quantum mechanics, the concept of a point particle is complicated by the Heisenberg uncertainty principle, because even an elementary particle, with no internal structure, occupies ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Nucleus
The atomic nucleus is the small, dense region consisting of protons and neutrons at the center of an atom, discovered in 1911 by Ernest Rutherford at the Department_of_Physics_and_Astronomy,_University_of_Manchester , University of Manchester based on the 1909 Geiger–Marsden experiments, Geiger–Marsden gold foil experiment. After the discovery of the neutron in 1932, models for a nucleus composed of protons and neutrons were quickly developed by Dmitri Ivanenko and Werner Heisenberg. An atom is composed of a positively charged nucleus, with a cloud of negatively charged electrons surrounding it, bound together by electrostatic force. Almost all of the mass of an atom is located in the nucleus, with a very small contribution from the electron cloud. Protons and neutrons are bound together to form a nucleus by the nuclear force. The diameter of the nucleus is in the range of () for hydrogen (the diameter of a single proton) to about for uranium. These dimensions are much ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanical
Quantum mechanics is the fundamental physical 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 (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 states that are quantized to discrete values of energy, momentum, angular momentum, and other quantities, in contrast to classical systems where these quantities can be measured co ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Conformational Isomerism
In chemistry, rotamers are chemical species that differ from one another primarily due to rotations about one or more single bonds. Various arrangements of atoms in a molecule that differ by rotation about single bonds can also be referred to as conformations. Conformers/rotamers differ little in their energies, so they are almost never separable in a practical sense. Rotations about single bonds are subject to small energy barriers. When the time scale for interconversion is long enough for isolation of individual rotamers (usually arbitrarily defined as a half-life of interconversion of 1000 seconds or longer), the species are termed atropisomers (''see:'' atropisomerism). The Ring flip, ring-flip of substituted cyclohexanes constitutes a common form of conformers. The study of the energetics of bond rotation is referred to as conformational analysis. In some cases, conformational analysis can be used to predict and explain product selectivity, mechanisms, and rates of reaction ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
