|
Lionel Salem
Lionel Salem (born 5 March 1937, Paris) is a French theoretical chemist, former research director at the French National Centre for Scientific Research (CNRS), retired since 1999. He is 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 the properties of the orbitals of the two molécules; 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 w ... [...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 of ... [...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, 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 approximate solution to the Schrödin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Theoretical Chemists
A theory is a rational type of abstract thinking about a phenomenon, or the results of such thinking. The process of contemplative and rational thinking is often associated with such processes as observational study or research. Theories may be scientific, belong to a non-scientific discipline, or no discipline at all. Depending on the context, a theory's assertions might, for example, include generalized explanations of how nature works. The word has its roots in ancient Greek, but in modern use it has taken on several related meanings. In modern science, the term "theory" refers to scientific theories, a well-confirmed type of explanation of nature, made in a way consistent with the scientific method, and fulfilling the criteria required by modern science. Such theories are described in such a way that scientific tests should be able to provide empirical support for it, or empirical contradiction ("falsify") of it. Scientific theories are the most reliable, rigorous, and compre ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
William L
William is a male given name of Germanic origin.Hanks, Hardcastle and Hodges, ''Oxford Dictionary of First Names'', Oxford University Press, 2nd edition, , p. 276. It became very popular in the English language after the Norman conquest of England in 1066,All Things William"Meaning & Origin of the Name"/ref> and remained so throughout the Middle Ages and into the modern era. It is sometimes abbreviated "Wm." Shortened familiar versions in English include Will, Wills, Willy, Willie, Bill, and Billy. A common Irish form is Liam. Scottish diminutives include Wull, Willie or Wullie (as in Oor Wullie or the play ''Douglas''). Female forms are Willa, Willemina, Wilma and Wilhelmina. Etymology William is related to the given name ''Wilhelm'' (cf. Proto-Germanic ᚹᛁᛚᛃᚨᚺᛖᛚᛗᚨᛉ, ''*Wiljahelmaz'' > German ''Wilhelm'' and Old Norse ᚢᛁᛚᛋᛅᚼᛅᛚᛘᛅᛋ, ''Vilhjálmr''). By regular sound changes, the native, inherited English form of the name shoul ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Frontier Molecular Orbital Theory
In chemistry, frontier molecular orbital theory is an application of MO theory describing 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 conclusions of the Woodward–Hoffma ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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 MO theory describing HOMO/LUMO interactions. History In 1952, Kenichi Fukui published a paper in the ''Journal of Chemical Physics'' titled "A molecular theory of reactivity i ... (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 interact ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gilles Klopman
Gilles Klopman (February 24, 1933 – January 10, 2015) was the Charles F. Mabery Professor of Research in Chemistry, Oncology and Environmental Health Sciences Director of the Laboratory for Decision Support Methodologies at Case Western Reserve University in Cleveland, Ohio, and Adjunct Professor of Environmental and Occupational Health, (University of Pittsburgh) Dr. Klopman was educated in Belgium and the United States in theoretical chemistry, 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) Structure-Activity Studies of Biologically Active Molecules Professor Klopman’s work has involved the evaluation of chemical reactivity and includes experimental determination of reactivity indices and substituent constants to the development of reactivity theories . He has contributed significantly to the concept of charge and orbital controlled reactions where ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Zwitterion
In chemistry, a zwitterion ( ; ), also called an inner salt or dipolar ion, is a molecule that contains an equal number of positively- and negatively-charged functional groups. : With amino acids, for example, in solution a chemical equilibrium will be established between the "parent" molecule and the zwitterion. Betaines are zwitterions that cannot isomerize to an all-neutral form, such as when the positive charge is located on a quaternary ammonium group. Similarly, a molecule containing a phosphonium group and a carboxylate group cannot isomerize. Amino acids The equilibrium is established in two stages. In the first stage, a proton is transferred from the carboxyl group to a water molecule: :H2N(R)CO2H + H2O H2N(R)CO2- + H3O+ In the second stage, a proton is transferred from the hydronium ion to the amine group: :H2N(R)CO2- + H3O+ H3N+ (R)CO2- + H2O Overall, the reaction is an isomerization reaction :H2N(R)CO2H H3N+ (R)CO2- The ratio of the concentrations of the two spec ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
French National Centre For Scientific Research
The French National Centre for Scientific Research (french: link=no, Centre national de la recherche scientifique, CNRS) is the French state research organisation and is the largest fundamental science agency in Europe. In 2016, it employed 31,637 staff, including 11,137 tenured researchers, 13,415 engineers and technical staff, and 7,085 contractual workers. It is headquartered in Paris and has administrative offices in Brussels, Beijing, Tokyo, Singapore, Washington, D.C., Bonn, Moscow, Tunis, Johannesburg, Santiago de Chile, Israel, and New Delhi. From 2009 to 2016, the CNRS was ranked No. 1 worldwide by the SCImago Institutions Rankings (SIR), an international ranking of research-focused institutions, including universities, national research centers, and companies such as Facebook or Google. The CNRS ranked No. 2 between 2017 and 2021, then No. 3 in 2022 in the same SIR, after the Chinese Academy of Sciences and before universities such as Harvard University, MIT, or Stanford ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Diradical
In chemistry, a diradical is a molecular species with two electrons occupying molecular orbitals (MOs) which are degenerate. The term "diradical" is mainly used to describe organic compounds, where most diradicals are extremely reactive and in fact rarely isolated. Diradicals are even-electron molecules but have one fewer bond than the number permitted by the octet rule. Examples of diradical species can also be found in coordination chemistry, for example among bis(1,2-dithiolene) metal complexes. Spin states Diradicals are usually triplets. The phrases ''singlet'' and ''triplet'' are derived from the multiplicity of states of diradicals in electron spin resonance: a singlet diradical has one state (S = 0, Ms = 2*0+1 = 1, ms = 0) and exhibits no signal in EPR and a triplet diradical has 3 states (S = 1, Ms = 2*1+1 = 3, ms = -1; 0; 1) and shows in EPR 2 peaks (if no hyperfine splitting). The triplet state has total spin quantum number S = 1 and is paramagnetic. Therefore, di ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Radical (chemistry)
In chemistry, a radical, also known as a free radical, is an atom, molecule, or ion that has at least one unpaired valence electron. With some exceptions, these unpaired electrons make radicals highly chemically reactive. Many radicals spontaneously dimerize. Most organic radicals have short lifetimes. A notable example of a radical is the hydroxyl radical (HO·), a molecule that has one unpaired electron on the oxygen atom. Two other examples are triplet oxygen and triplet carbene (꞉) which have two unpaired electrons. Radicals may be generated in a number of ways, but typical methods involve redox reactions. Ionizing radiation, heat, electrical discharges, and electrolysis are known to produce radicals. Radicals are intermediates in many chemical reactions, more so than is apparent from the balanced equations. Radicals are important in combustion, atmospheric chemistry, polymerization, plasma chemistry, biochemistry, and many other chemical processes. A majority of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
.jpg "Click for more on -> French National Centre For Scientific Research")
