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Klopman–Salem Equation
In the theory of chemical reactivity, the Klopman–Salem equation describes the energetic change that occurs when two species approach each other in the course of a reaction and begin to interact, as their associated molecular orbitals begin to overlap with each other and atoms bearing partial charges begin to experience attractive or repulsive electrostatic forces. First described independently by Gilles Klopman and Lionel Salem in 1968, this relationship provides a mathematical basis for the key assumptions of frontier molecular orbital theory In chemistry, frontier molecular orbital theory is an application of molecular orbital theory describing HOMO and LUMO, HOMO–LUMO interactions. History In 1952, Kenichi Fukui published a paper in the ''Journal of Chemical Physics'' titled "A m ... (i.e., theory of HOMO–LUMO interactions) and hard soft acid base (HSAB) theory. Conceptually, it highlights the importance of considering both electrostatic interactions and orbital inte ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reactivity (chemistry)
In chemistry, reactivity is the impulse for which a chemical substance undergoes a chemical reaction, either by itself or with other materials, with an overall release of energy. ''Reactivity'' refers to: * the chemical reactions of a single substance, * the chemical reactions of two or more substances that interact with each other, * the systematic study of sets of reactions of these two kinds, * methodology that applies to the study of reactivity of chemicals of all kinds, * experimental methods that are used to observe these processes, and * theories to predict and to account for these processes. The chemical reactivity of a single substance (reactant) covers its behavior in which it: * decomposes, * forms new substances by addition of atoms from another reactant or reactants, and * interacts with two or more other reactants to form two or more products. The chemical reactivity of a substance can refer to the variety of circumstances (conditions that include temperature, pre ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Species
Chemical species are a specific form of chemical substance or chemically identical molecular entities that have the same molecular energy level at a specified timescale. These entities are classified through bonding types and relative abundance of isotopes. Types of chemical species can be classified based on the type of molecular entity and can be either an atomic, molecular, ionic or radical species. Classification Generally, a chemical species is defined as a chemical identity that has the same set of molecular energy levels in a defined timescale (i.e. an experiment). These energy levels determine the way the chemical species will interact with others through properties such as bonding or isotopic compositions. The chemical species can be an atom, molecule, ion, or radical, with a specific chemical name and chemical formula. In supramolecular chemistry, chemical species are structures created by forming or breaking bonds between molecules, such as hydrogen bonding, dipole ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Orbital
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms ''atomic orbital'' and ''molecular orbital'' were introduced by Robert S. Mulliken in 1932 to mean ''one-electron orbital wave functions''. At an elementary level, they are used to describe the ''region'' of space in which a function has a significant amplitude. In an isolated atom, the orbital electrons' location is determined by functions called atomic orbitals. When multiple atoms combine chemically into a molecule by forming a valence chemical bond, the electrons' locations are determined by the molecule as a whole, so the atomic orbitals combine to form molecular orbitals. The electrons from the constituent atoms occupy the molecular orbitals. Mathematically, molecular orbitals are an ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Partial Charge
In atomic physics, a partial charge (or net atomic charge) is a non-integer charge value when measured in elementary charge units. It is represented by the Greek lowercase delta (𝛿), namely 𝛿− or 𝛿+. Partial charges are created due to the asymmetric distribution of electrons in chemical bonds. For example, in a polar covalent bond like HCl, the shared electron oscillates between the bonded atoms. The resulting partial charges are a property only of zones within the distribution, and not the assemblage as a whole. For example, chemists often choose to look at a small space surrounding the nucleus of an atom: When an electrically neutral atom bonds chemically to another neutral atom that is more electronegative, its electrons are partially drawn away. This leaves the region about that atom's nucleus with a partial positive charge, and it creates a partial negative charge on the atom to which it is bonded. In such a situation, the distributed charges taken as a group ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coulomb's Law
Coulomb's inverse-square law, or simply Coulomb's law, is an experimental scientific law, law of physics that calculates the amount of force (physics), force between two electric charge, electrically charged particles at rest. This electric force is conventionally called the ''electrostatic force'' or Coulomb force. Although the law was known earlier, it was first published in 1785 by French physicist Charles-Augustin de Coulomb. Coulomb's law was essential to the development of the classical electromagnetism, theory of electromagnetism and maybe even its starting point, as it allowed meaningful discussions of the amount of electric charge in a particle. The law states that the magnitude, or absolute value, of the attractive or repulsive electrostatic force between two point Electric charge, charges is directly proportional to the product of the magnitudes of their charges and inversely proportional to the square of the distance between them. Coulomb discovered that bodies with ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gilles Klopman
Dr. Gilles Klopman (February 24, 1933 – January 10, 2015) held the position of Charles F. Mabery Professor of Research in Chemistry; Professor of Oncology and Environmental Health Sciences; and Director of the Laboratory for Decision Support Methodologies at Case Western Reserve University in Cleveland, Ohio. Additionally, he served as an adjunct professor of Environmental and Occupational Health at the University of Pittsburgh. Dr. Klopman received his education in Belgium and the United States, specializing in theoretical chemistry and physical organic chemistry (L. es Sc., University of Brussels (Belgium), 1956; Dr. es Sc., University of Brussels, 1960; Postdoctoral Fellow, University of Texas, 1965–66). His notable contributions to the theory of chemical reactivity include the development of the Klopman–Salem equation, first described independently by him and Lionel Salem in 1968. It explains the energetic changes that occur when two chemical species approach each other ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lionel Salem
Lionel Salem (5 March 1937 – 29 June 2024) was a French theoretical chemist, former research director at the French National Centre for Scientific Research (CNRS), retired since 1999. He was a member of the International Academy of Quantum Molecular Science which named him its annual award winner in 1975 ''for his work on photochemical processes and on chemical reaction mechanisms.'' He has contributed to the theories of forces between molecules, of conjugated molecules, of organic reaction mechanisms and of heterogeneous catalysis. He developed the electronic theory of diradicals, as well as the concepts of diradical and zwitterionic states. In 1968, he described the energy change for the approach of two molecules as a function of their orbitals' properties; this approach, pursued independently by Gilles Klopman, led to the Klopman–Salem equation In the theory of chemical reactivity, the Klopman–Salem equation describes the energetic change that occurs when two species a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Frontier Molecular Orbital Theory
In chemistry, frontier molecular orbital theory is an application of molecular orbital theory describing HOMO and LUMO, HOMO–LUMO interactions. History In 1952, Kenichi Fukui published a paper in the ''Journal of Chemical Physics'' titled "A molecular theory of reactivity in aromatic hydrocarbons." Though widely criticized at the time, he later shared the Nobel Prize in Chemistry with Roald Hoffmann for his work on reaction mechanisms. Hoffman's work focused on creating a set of four pericyclic reactions in organic chemistry, based on orbital symmetry, which he coauthored with Robert Burns Woodward, entitled "The Conservation of Orbital Symmetry." Fukui's own work looked at the frontier orbitals, and in particular the effects of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) on reaction mechanisms, which led to it being called frontier molecular orbital theory (FMO theory). He used these interactions to better understand the con ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
HOMO And LUMO
In chemistry, HOMO and LUMO are types of molecular orbitals. The acronyms stand for ''highest occupied molecular orbital'' and ''lowest unoccupied molecular orbital'', respectively. HOMO and LUMO are sometimes collectively called the ''frontier orbitals'', such as in the frontier molecular orbital theory. Gap The energy difference between the HOMO and LUMO is ''the HOMO–LUMO gap''. Its size can be used to predict the strength and stability of transition metal complexes, as well as the colors they produce in solution. As a rule of thumb, the smaller a compound's HOMO–LUMO gap, the less stable the compound. Recent quantum‐chemical analyses of over 700 compounds demonstrated that terrestrial secondary metabolites exhibit HOMO–LUMO gaps on average about 2 eV narrower than organic molecules found in carbonaceous meteorites, and that combining gap width with hydrophilicity creates a robust discriminator between biotic and abiotic chemistries. This suggests that the HOMO–LUM ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hard And Soft Acids And Bases
HSAB is an acronym for "hard and soft (Lewis) acids and bases". HSAB is widely used in chemistry for explaining the stability of compounds, reaction mechanisms and pathways. It assigns the terms 'hard' or 'soft', and 'acid' or 'base' to chemical species. 'Hard' applies to species which are small, have high charge states (the charge criterion applies mainly to acids, to a lesser extent to bases), and are weakly polarizable. 'Soft' applies to species which are big, have low charge states and are strongly polarizable. The theory is used in contexts where a qualitative, rather than quantitative, description would help in understanding the predominant factors which drive chemical properties and reactions. This is especially so in transition metal chemistry, where numerous experiments have been done to determine the relative ordering of ligands and transition metal ions in terms of their hardness and softness. HSAB theory is also useful in predicting the products of metathesis react ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of Molecule, molecules, Material, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed Wave function, wave functions as well as to observable properties such as structures, spectra, and Thermodynamics, thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
