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Pi Stacking
In chemistry, pi stacking (also called π–π stacking) refers to the presumptive attractive, noncovalent pi interactions ( orbital overlap) between the pi bonds of aromatic rings. However this is a misleading description of the phenomena since direct stacking of aromatic rings (the "sandwich interaction") is electrostatically repulsive. What is more commonly observed (see figure to the right) is either a staggered stacking (parallel displaced) or pi-teeing (perpendicular T-shaped) interaction both of which are electrostatic attractive For example, the most commonly observed interactions between aromatic rings of amino acid residues in proteins is a staggered stacked followed by a perpendicular orientation. Sandwiched orientations are relatively rare. Pi stacking is repulsive as it places carbon atoms with partial negative charges from one ring on top of other partial negatively charged carbon atoms from the second ring and hydrogen atoms with partial positive charges on top o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
X-ray Crystallography
X-ray crystallography is the experimental science determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract into many specific directions. By measuring the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional picture of the density of electrons within the crystal. From this electron density, the mean positions of the atoms in the crystal can be determined, as well as their chemical bonds, their crystallographic disorder, and various other information. Since many materials can form crystals—such as salts, metals, minerals, semiconductors, as well as various inorganic, organic, and biological molecules—X-ray crystallography has been fundamental in the development of many scientific fields. In its first decades of use, this method determined the size of atoms, the lengths and types of chemical bonds, and the atomic-scale differences among various mat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Isodesmic Reaction
An isodesmic reaction is a chemical reaction in which the type of chemical bonds broken in the reactant are the same as the type of bonds formed in the reaction product. This type of reaction is often used as a hypothetical reaction in thermochemistry. An example of an isodesmic reaction is :CH3− + CH3X → CH4 + CH2X− (1) :X = F, Cl, Br, I Equation 1 describes the deprotonation of a methyl halide by a methyl anion. The energy change associated with this exothermic reaction which can be calculated ''in silico'' increases going from fluorine to chlorine to bromine and iodine making the CH2I− anion the most stable and least basic of all the halides. Although this reaction is isodesmic the energy change in this example also depends on the difference in bond energy of the C-X bond in the base and conjugate acid. In other cases, the difference may be due to steric strain. This difference is small in fluorine but large in iodine (in favor of the anion) and therefore the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Stefan Grimme
Stefan Grimme (born 1963), is a German physical chemist; he completed a Ph.D. thesis on photochemistry at Technical University of Braunschweig in 1991; he is a professor at the Universität Bonn since 2011 who is active in the field of computational chemistry; he was elected a member of the Academy of Sciences Leopoldina in 2018. Works * * Literature * Steven M. Bachrach: Stefan Grimme // Computational Organic Chemistry, 2014. Awards *2015 Karl-Ziegler Lectureship Award from Max Planck Institute for Coal Research, Mülheim *2015 Gottfried Wilhelm Leibniz Prize from Deutsche Forschungsgemeinschaft * 2014 Thomson Reuters listed Prof. Dr. Stefan Grimme as a "highly cited chemist" for 2002–2012 in a list of only 300 chemists worldwide *2013 Schrödinger Medal of the World Association of Theoretical and Computational Chemists (WATOC) See also *Jörg Behler Jörg Behler, Ph.D. (2004), Dr. habil. (2014), is a German chemist, who is active in the field of theoretica ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Houk And Wheeler's Direct Interaction Model
Houk is a surname, and may refer to * George W. Houk (1825–1894), American lawyer and politician * John C. Houk (1860–1923), American politician * Keith Houk, American airline executive * Kendall Newcomb Houk (born 1943) American chemist * Leonidas C. Houk (1836–1891), American politician * Ralph Houk (1919–2010), American baseball player and manager * Theodore W. Houk, American physician Other uses * Houk (formerly known as Pulusuk), part of Chuuk (Truk) island group in Micronesia () * Houk Manufacturing Company Houk Manufacturing Company, also known as Houk Wire Wheel Corporation, is a historic factory complex located at Buffalo, New York, Buffalo in Erie County, New York. It consists of one- and two-story, brick factory buildings in a complex built in s ..., historic factory complex in Buffalo, New York See also * Hook (surname) {{Surname ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hydrogen Bond
In chemistry, a hydrogen bond (or H-bond) is a primarily electrostatic force of attraction between a hydrogen (H) atom which is covalently bound to a more electronegative "donor" atom or group (Dn), and another electronegative atom bearing a lone pair of electrons—the hydrogen bond acceptor (Ac). Such an interacting system is generally denoted , where the solid line denotes a polar covalent bond, and the dotted or dashed line indicates the hydrogen bond. The most frequent donor and acceptor atoms are the second-row elements nitrogen (N), oxygen (O), and fluorine (F). Hydrogen bonds can be intermolecular (occurring between separate molecules) or intramolecular (occurring among parts of the same molecule). The energy of a hydrogen bond depends on the geometry, the environment, and the nature of the specific donor and acceptor atoms and can vary between 1 and 40 kcal/mol. This makes them somewhat stronger than a van der Waals interaction, and weaker than fully covalent ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Double Mutant Cycle
A double is a look-alike or doppelgänger; one person or being that resembles another. Double, The Double or Dubble may also refer to: Film and television * Double (filmmaking), someone who substitutes for the credited actor of a character * ''The Double'' (1934 film), a German crime comedy film * ''The Double'' (1971 film), an Italian film * ''The Double'' (2011 film), a spy thriller film * ''The Double'' (2013 film), a film based on the Dostoevsky novella * '' Kamen Rider Double'', a 2009–10 Japanese television series ** Kamen Rider Double (character), the protagonist in a Japanese television series of the same name Food and drink * Doppio, a double shot of espresso * Dubbel, a strong Belgian Trappist beer or, more generally, a strong brown ale * A drink order of two shots of hard liquor in one glass * A "double decker", a hamburger with two patties in a single bun Games * Double, action in games whereby a competitor raises the stakes ** , in contract bridge ** Doubl ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nuclear Magnetic Resonance Spectroscopy
Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique to observe local magnetic fields around atomic nuclei. The sample is placed in a magnetic field and the NMR signal is produced by excitation of the nuclei sample with radio waves into nuclear magnetic resonance, which is detected with sensitive radio receivers. The intramolecular magnetic field around an atom in a molecule changes the resonance frequency, thus giving access to details of the electronic structure of a molecule and its individual functional groups. As the fields are unique or highly characteristic to individual compounds, in modern organic chemistry practice, NMR spectroscopy is the definitive method to identify monomolecular organic compounds. The principle of NMR usually involves three sequential steps: # The alignment (polarization) of the magnetic nuclear spins in an applied, constant magnetic field B0. # The ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electrostatics
Electrostatics is a branch of physics that studies electric charges at rest (static electricity). Since classical times, it has been known that some materials, such as amber, attract lightweight particles after rubbing. The Greek word for amber, (), was thus the source of the word 'electricity'. Electrostatic phenomena arise from the forces that electric charges exert on each other. Such forces are described by Coulomb's law. Even though electrostatically induced forces seem to be rather weak, some electrostatic forces are relatively large. The force between an electron and a proton, which together make up a hydrogen atom, is about 36 orders of magnitude stronger than the gravitational force acting between them. There are many examples of electrostatic phenomena, from those as simple as the attraction of plastic wrap to one's hand after it is removed from a package, to the apparently spontaneous explosion of grain silos, the damage of electronic components during manufacturin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dispersion (chemistry)
A dispersion is a system in which distributed particles of one material are dispersed in a continuous phase of another material. The two phases may be in the same or different states of matter. Dispersions are classified in a number of different ways, including how large the particles are in relation to the particles of the continuous phase, whether or not precipitation occurs, and the presence of Brownian motion. In general, dispersions of particles sufficiently large for sedimentation are called suspensions, while those of smaller particles are called colloids and solutions. Structure and properties Dispersions do not display any structure; i.e., the particles (or in case of emulsions: droplets) dispersed in the liquid or solid matrix (the "dispersion medium") are assumed to be statistically distributed. Therefore, for dispersions, usually percolation theory is assumed to appropriately describe their properties. However, percolation theory can be applied only if the sys ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hexafluorobenzene
Hexafluorobenzene, HFB, , or perfluorobenzene is an organic, aromatic compound. In this derivative of benzene all hydrogen atoms have been replaced by fluorine atoms. The technical uses of the compound are limited, although it is recommended as a solvent in a number of photochemical reactions. In the laboratory hexafluorobenzene is used as standard in fluorine-19 NMR spectroscopy, solvent and standard in carbon-13 NMR, solvent in proton NMR, solvent when studying some parts in the infrared and solvent in ultraviolet–visible spectroscopy, as hexafluorobenzene itself hardly shows any absorbance in the UV region. Geometry of the aromatic ring Hexafluorobenzene stands somewhat aside in the perhalogenbenzenes. When counting for bond angles and distances it is possible to calculate the distance between two ortho fluorine atoms. Also the non bonding radius of the halogens is known. The following table presents the results: The conclusion of the table is hexafluorobenzene is the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
