Functional group range

With minor modifications, the fuzzy electron density membership function formalism of molecular families can also be applied to a family of functional groups within a molecule. Consider a molecule X and some electron density threshold a within the functional group range of density. Consider the functional groups appearing as separate density domains... 

Functional group range or Bonding range Some nuclear neighborhoods are connected and form density domains containing two or more nuclei however, not all nuclei of the molecule are contained within a common density domain. 

Collectively, the atomic and the functional group ranges form the localized range, whereas the molecular density range is the global density range. 

Descriptors have to be found representing the structural features which are related to the target property. This is the most important step in QSPR, and the development of powerful descriptors is of central interest in this field. Descriptors can range from simple atom- or functional group counts to quantum chemical descriptors. They can be derived on the basis of the connectivity (topological or... 

Tran orm-based or long-range strategies The retrosynthetic analysis is directed toward the application of powerful synthesis transforms. Functional groups are introduced into the target compound in order to establish the retion of a certain goal transform (e.g., the transform for the Diels-Alder reaction, Robinson annulation, Birch reduction, halolactonization, etc.). 

Olah s original preparative nitrations were carried out with mixtures of the aromatic compound and nitronium salt alone or in ether, and later with sulpholan as the solvent. High yields of nitro-compounds were obtained from a wide range of aromatic compounds, and the anhydrous conditions have obvious advantages when functional groups such as cyano, alkoxycarbonyl, or halogenocarbonyl are present. The presence of basic fimctions raises difficulties with pyridine no C-nitration occurs, i-nitropyridinium being formed. ... 

Section 13 20 IR spectroscopy probes molecular structure by examining transitions between vibrational energy levels using electromagnetic radiation m the 625-4000 cm range The presence or absence of a peak at a charac tenstic frequency tells us whether a certain functional group is present Table 13 4 lists IR absorption frequencies for common structural units... 

Four types of transitions between quantized energy levels account for molecular UV/Vis spectra. The approximate wavelength ranges for these absorptions, as well as a partial list of bonds, functional groups, or molecules that give rise to these transitions is shown in Table 10.5. Of these transitions, the most important are the n and TZ —> TZ, because they involve functional groups that are characteristic... 

AH corrosion inhibitors in use as of this writing are oil-soluble surfactants (qv) which consist of a hydrophobic hydrocarbon backbone and a hydrophilic functional group. Oil-soluble surfactant-type additives were first used in 1946 by the Sinclair Oil Co. (38). Most corrosion inhibitors are carboxyhc acids (qv), amines, or amine salts (39), depending on the types of water bottoms encountered in the whole distribution system. The wrong choice of inhibitors can lead to unwanted reactions. Eor instance, use of an acidic corrosion inhibitor when the water bottoms are caustic can result in the formation of insoluble salts that can plug filters in the distribution system or in customers vehicles. Because these additives form a strongly adsorbed impervious film at the metal Hquid interface, low Hquid concentrations are usually adequate. Concentrations typically range up to 5 ppm. In many situations, pipeline companies add their own corrosion inhibitors on top of that added by refiners. 

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