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Benesi–Hildebrand Method
The Benesi–Hildebrand method is a mathematical approach used in physical chemistry for the determination of the equilibrium constant ''K'' and stoichiometry of non-bonding interactions. This method has been typically applied to reaction equilibria that form one-to-one complexes, such as charge-transfer complexes and host–guest molecular complexation. : + G HG The theoretical foundation of this method is the assumption that when either one of the reactants is present in excess amounts over the other reactant, the characteristic electronic absorption spectra of the other reactant are transparent in the collective absorption/emission range of the reaction system. Therefore, by measuring the absorption spectra of the reaction before and after the formation of the product and its equilibrium, the association constant of the reaction can be determined. History This method was first developed by Benesi and Hildebrand in 1949, as a means to explain a phenomenon where iodine changes ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physical Chemistry
Physical chemistry is the study of macroscopic and microscopic phenomena in chemical systems in terms of the principles, practices, and concepts of physics such as motion, energy, force, time, thermodynamics, quantum chemistry, statistical mechanics, analytical dynamics and chemical equilibria. Physical chemistry, in contrast to chemical physics, is predominantly (but not always) a supra-molecular science, as the majority of the principles on which it was founded relate to the bulk rather than the molecular or atomic structure alone (for example, chemical equilibrium and colloids). Some of the relationships that physical chemistry strives to resolve include the effects of: # Intermolecular forces that act upon the physical properties of materials ( plasticity, tensile strength, surface tension in liquids). # Reaction kinetics on the rate of a reaction. # The identity of ions and the electrical conductivity of materials. # Surface science and electrochemistry of cell membrane ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spectroscopy
Spectroscopy is the field of study that measures and interprets the electromagnetic spectra that result from the interaction between electromagnetic radiation and matter as a function of the wavelength or frequency of the radiation. Matter waves and acoustic waves can also be considered forms of radiative energy, and recently gravitational waves have been associated with a spectral signature in the context of the Laser Interferometer Gravitational-Wave Observatory (LIGO) In simpler terms, spectroscopy is the precise study of color as generalized from visible light to all bands of the electromagnetic spectrum. Historically, spectroscopy originated as the study of the wavelength dependence of the absorption by gas phase matter of visible light dispersed by a prism. Spectroscopy, primarily in the electromagnetic spectrum, is a fundamental exploratory tool in the fields of astronomy, chemistry, materials science, and physics, allowing the composition, physical structure and e ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Job Plot
Within chemistry, a Job plot, otherwise known as the method of continuous variation or Job's method, is a method used in analytical chemistry to determine the stoichiometry of a binding event. The method is named after Paul Job and is also used in instrumental analysis and advanced chemical equilibrium texts and research articles. Job first published his method in 1928, while studying the associations of ions in solution. By plotting the UV absorbance of a solution of against the mole fraction of , he produced a graph which provided information about the equilibrium complexes present in solution. Theory In solutions where two species are present (i.e. species A and species B), one species (A) may bind to the other species (B). In some cases, more than one A will bind with a single B. One way to determine the amount of A binding to B is by using a Job plot. In this method, the sum of the molar concentrations of the two binding partners (e.g. a protein and ligand or a me ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ultraviolet–visible Spectroscopy
UV spectroscopy or UV–visible spectrophotometry (UV–Vis or UV/Vis) refers to absorption spectroscopy or reflectance spectroscopy in part of the ultraviolet and the full, adjacent visible regions of the electromagnetic spectrum. Being relatively inexpensive and easily implemented, this methodology is widely used in diverse applied and fundamental applications. The only requirement is that the sample absorb in the UV-Vis region, i.e. be a chromophore. Absorption spectroscopy is complementary to fluorescence spectroscopy. Parameters of interest, besides the wavelength of measurement, are absorbance (A) or transmittance (%T) or reflectance (%R), and its change with time. Optical transitions Most molecules and ions absorb energy in the ultraviolet or visible range, i.e., they are chromophores. The absorbed photon excites an electron in the chromophore to higher energy molecular orbitals, giving rise to an excited state. For organic chromophores, four possible types of transitions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Equilibrium
In a chemical reaction, chemical equilibrium is the state in which both the reactants and products are present in concentrations which have no further tendency to change with time, so that there is no observable change in the properties of the system. This state results when the forward reaction proceeds at the same rate as the reverse reaction. The reaction rates of the forward and backward reactions are generally not zero, but they are equal. Thus, there are no net changes in the concentrations of the reactants and products. Such a state is known as dynamic equilibrium. Historical introduction The concept of chemical equilibrium was developed in 1803, after Berthollet found that some chemical reactions are reversible. For any reaction mixture to exist at equilibrium, the rates of the forward and backward (reverse) reactions must be equal. In the following chemical equation, arrows point both ways to indicate equilibrium. A and B are reactant chemical species, S and T are p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Determination Of Equilibrium Constants
Equilibrium constants are determined in order to quantify chemical equilibria. When an equilibrium constant is expressed as a concentration quotient, :K=\frac it is implied that the activity quotient is constant. For this assumption to be valid, equilibrium constants must be determined in a medium of relatively high ionic strength. Where this is not possible, consideration should be given to possible activity variation. The equilibrium expression above is a function of the concentrations etc. of the chemical species in equilibrium. The equilibrium constant value can be determined if any one of these concentrations can be measured. The general procedure is that the concentration in question is measured for a series of solutions with known analytical concentrations of the reactants. Typically, a titration is performed with one or more reactants in the titration vessel and one or more reactants in the burette. Knowing the analytical concentrations of reactants initially in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Shift
In nuclear magnetic resonance (NMR) spectroscopy, the chemical shift is the resonant frequency of an atomic nucleus relative to a standard in a magnetic field. Often the position and number of chemical shifts are diagnostic of the structure of a molecule. Chemical shifts are also used to describe signals in other forms of spectroscopy such as photoemission spectroscopy. Some atomic nuclei possess a magnetic moment ( nuclear spin), which gives rise to different energy levels and resonance frequencies in a magnetic field. The total magnetic field experienced by a nucleus includes local magnetic fields induced by currents of electrons in the molecular orbitals (note that electrons have a magnetic moment themselves). The electron distribution of the same type of nucleus (e.g. ) usually varies according to the local geometry (binding partners, bond lengths, angles between bonds, and so on), and with it the local magnetic field at each nucleus. This is reflected in the spin energy le ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spreadsheet
A spreadsheet is a computer application for computation, organization, analysis and storage of data in tabular form. Spreadsheets were developed as computerized analogs of paper accounting worksheets. The program operates on data entered in cells of a table. Each cell may contain either numeric or text data, or the results of formulas that automatically calculate and display a value based on the contents of other cells. The term ''spreadsheet'' may also refer to one such electronic document. Spreadsheet users can adjust any stored value and observe the effects on calculated values. This makes the spreadsheet useful for "what-if" analysis since many cases can be rapidly investigated without manual recalculation. Modern spreadsheet software can have multiple interacting sheets and can display data either as text and numerals or in graphical form. Besides performing basic arithmetic and mathematical functions, modern spreadsheets provide built-in functions for common financial a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Equilibrium Constant
The equilibrium constant of a chemical reaction is the value of its reaction quotient at chemical equilibrium, a state approached by a dynamic chemical system after sufficient time has elapsed at which its composition has no measurable tendency towards further change. For a given set of reaction conditions, the equilibrium constant is independent of the initial analytical concentrations of the reactant and product species in the mixture. Thus, given the initial composition of a system, known equilibrium constant values can be used to determine the composition of the system at equilibrium. However, reaction parameters like temperature, solvent, and ionic strength may all influence the value of the equilibrium constant. A knowledge of equilibrium constants is essential for the understanding of many chemical systems, as well as biochemical processes such as oxygen transport by hemoglobin in blood and acid–base homeostasis in the human body. Stability constants, formation cons ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Solver
A solver is a piece of mathematical software, possibly in the form of a stand-alone computer program or as a software library, that 'solves' a mathematical problem. A solver takes problem descriptions in some sort of generic form and calculates their solution. In a solver, the emphasis is on creating a program or library that can easily be applied to other problems of similar type. Solver types Types of problems with existing dedicated solvers include: * Linear and non-linear equations. In the case of a single equation, the "solver" is more appropriately called a root-finding algorithm. * Systems of linear equations. * Nonlinear systems. * Systems of polynomial equations, which are a special case of non linear systems, better solved by specific solvers. * Linear and non-linear optimisation problems * Systems of ordinary differential equations * Systems of differential algebraic equations * Boolean satisfiability problems, including SAT solvers * Quantified boolean formula solv ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Least-squares
The method of least squares is a standard approach in regression analysis to approximate the solution of overdetermined systems (sets of equations in which there are more equations than unknowns) by minimizing the sum of the squares of the residuals (a residual being the difference between an observed value and the fitted value provided by a model) made in the results of each individual equation. The most important application is in data fitting. When the problem has substantial uncertainties in the independent variable (the ''x'' variable), then simple regression and least-squares methods have problems; in such cases, the methodology required for fitting errors-in-variables models may be considered instead of that for least squares. Least squares problems fall into two categories: linear or ordinary least squares and nonlinear least squares, depending on whether or not the residuals are linear in all unknowns. The linear least-squares problem occurs in statistical regression ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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