Electronic characteristics

The first use of QSARs to rationalise biological activity is usually attributed to Hansc [Hansch 1969]. He developed equations which related biological activity to a molecmle electronic characteristics and hydrophobicity. For example ... 

The Hammett substituent parameter was used by Hansch as a concise measure of th electronic characteristics of the molecules. Hammett and others (such as Taft) showed the... 

The interaction between a substituent and the ring carbon to which it is bonded could be related to some electronic characteristics of the unsubstituted ring and especially to the net charge of its various sites. In that respect the rr-net charges diagram discussed in Section 1.5 indicates that the electron-withdrawing power of the ring-carbon atoms will decrease in the order, 2>4>5. 

The chemical, stmctural, and electronic characteristics of surfaces and interfaces are usually different from those of the bulkphase(s). Thus, methods to be used for the analysis of surfaces must be selective in response to the surface or interfacial region relative to the bulk. Surfaces and interfaces are most commonly explored using techniques based on the interaction of photons, electrons, or ions with the surface or using a force such as electric field or van der Waals attraction. These excitations generate a response involving the production of photons, electrons, ions or the alteration of a force that is then sensed in the analysis. 

Mercury Telluride. Compounds of mercury with tellurium have gained importance as semiconductors with appHcations in infrared detection (9) and solar cells (10). The ratio of the components is varied, and other elements such as cadmium, zinc, and indium are added to modify the electronic characteristics. 

The extent of the changes in the electronic characteristics and in the very nature of the Ti02 particle surface dictates the events that take place along the photo oxidative path to mineralisation of organic substates. 

Quantitative analysis by SIMS is difficult because of matrix effects. The yield of secondary ions depends strongly on the chemical and electronic characteristics of the sample. For example, the yield of Al, Cr, and V are about 10 greater for... 

In order to anticipate problems and to interpret observations under the extreme conditions of shock compression, it is necessary to consider structural and electronic characteristics of PVDF. Although the phenomenological piezoelectric properties of PVDF are similar to those of the piezoelectric crystals, the structure of the materials is far more complex due to its ferroelectric nature and a heterogeneous mixture of crystalline and amorphous phases which are strongly dependent on mechanical and electrical history. 

Electronic characteristics and their effects on the ability of side chains to engage in ionic bonding, covalent bonding, hydrogen bonding, van der Waals forces, and acid-base chemistry... 

A limited number of non-transition-metal derivatives of thiophene will be considered in this subsection. There are no short-range contacts between the lithium atoms originating from the (LiO)6 cores and the sulfur atoms in [Li—O—EMc2 (2-C4H3S)]6 (E = C, Si) (97OM5032), and evidence for Tr-interactions can be found in the X-ray crystal structures of these compounds. Theoretical computations show that a- (S ) Li" " interactions are weak, whereas Tr-Li" contributions are considerable, in accord with the general reasoning on the electronic characteristics of uncomplexed thiophene. 

A recent study by Frenking [84] investigated in great detail the influence of the carbene substitutents X and R at a pentacarbonyl-chromium Fischer-type complex. The electronic characteristics of these substituents control the reac-... 

Entry 11 involves generation and cyclization of an alkoxymethyl radical from a selenide. The cyclization mode is the anticipated 5-exo with a cis ring juncture. This is a case in which the electronic characteristics of the radical are not particularly favorable (ERG oxygen in the radical), but cyclization nevertheless proceeds readily. The reaction in Entry 12 was used to prepare a precursor of epibatidine. Entry 13 shows a 6-endo cyclization that is favored by steric factors. The 6-endo cyclization is also favored with a tetrahydropyranyloxy substituent in place of the ester, indicating that the electronic effect is not important. Entries 14 to 16 involve acyl radicals generated from selenides. The preferred 6-endo cyclization in Entry 15 is thought to be due to the preference for the less-substituted end of the double bond. Entry 17 is an example of a 5-exo-dig cyclization. 

The reversibility of DNA cross-linking by the QMPs illustrated in Fig. 9.4 has not been examined directly but is presumably controlled as before by the leaving group strength of the DNA nucleophiles and the electronic characteristics of the QM intermediates. Unless both possible QMs form simultaneously, the cross-linking agents still remain bound to DNA at one site as the other is transiently released during... 

To extract useful results from a molecular electronic device, or just to measure its electronic characteristics, connections must be made to macroscopic probes. That is, metallic electrodes must interface to different ends of the molecule of interest. An experiment may interrogate a single molecule, or may measure a one-molecule-thick layer, i.e., a monolayer, of the molecules of interest, provided all the molecules are oriented in the same direction. In either case, several questions arise. What is the nature of the contact between metal and molecule(s) What metal should be chosen, and what should be the form or shape of this electrode ... 

Molecular junctions represent model configurations, in which a voltage bias, as imposed by an outside source, triggers an electric current between two electrodes and a single embedded molecule, which reflects the electronic characteristics of the molecular junctions (Fig. 1). 

The properties of carbenes are also expected to depend very greatly on the electronic characteristics of substituents bound to the divalent carbon. For example, many carbenes with heteroatomic elements attached directly to the central carbon are calculated to have single ground states (Mueller et al., 1981). The early, pioneering work on the stereochemistry of the reaction of carbenes with olefins was done with dibromocarbene (Skell and Garner,... 

The presence of iron in nickel oxyhydroxide electrodes has been found to reduce considerably the overpotential for oxygen evolution in alkaline media associated with the otherwise iron free material.(10) An in situ Mossbauer study of a composite Ni/Fe oxyhydroxide was undertaken in order to gain insight into the nature of the species responsible for the electrocatalytic activity.(IT) This specific system appeared particularly interesting as it offered a unique opportunity for determining whether redox reactions involving the host lattice sites can alter the structural and/or electronic characteristics of other species present in the material. 

J.-L. Bredas and A.J. Heeger, Influence of donor and acceptor substituents on the electronic characteristics of poly(p-phenylene vinylene) and poly(p-phenylene), Chem. Phys. Lett., 217 507-512, 1994. 

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