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The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
The aggregation number of micelles can be determined by isothermal titration calorimetry when the aggregation number is not too high. [2] [3] Another classical experiment to determine the mean aggregation number would involve the use of a luminescent probe, a quencher and a known concentration of surfactant. If the concentration of the quencher ...
Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]
In most applications vacancy defects are irrelevant to the intended purpose of a material, as they are either too few or spaced throughout a multi-dimensional space in such a way that force or charge can move around the vacancy [dubious – discuss].
For hydrocarbons, the DBE (or IHD) tells us the number of rings and/or extra bonds in a non-saturated structure, which equals the number of hydrogen pairs that are required to make the structure saturated, simply because joining two elements to form a ring or adding one extra bond (e.g., a single bond changed to a double bond) in a structure reduces the need for two H's.
In chemistry a donor number (DN) is a quantitative measure of Lewis basicity.A donor number is defined as the negative enthalpy value for the 1:1 adduct formation between a Lewis base and the standard Lewis acid SbCl 5 (antimony pentachloride), in dilute solution in the noncoordinating solvent 1,2-dichloroethane with a zero DN.
Bishop took initial letters of words from periodical titles, thereby using a code, which helped him arranging the collected publications. In 1953 [1] he published his documentation system, originally designed as a four-letter CODEN system; volume and page numbers have been added, in order to cite and locate exactly an article in a magazine. [2]
The main structure of chemical names according to IUPAC nomenclature. IUPAC nomenclature is a set of recommendations for naming chemical compounds and for describing chemistry and biochemistry in general. The International Union of Pure and Applied Chemistry (IUPAC) is the international authority on chemical nomenclature and terminology.