124 / INDEXES Electron density

A particular mapping -> is determined by the Kohn-Sham construction (KSC) minimize the kinetic energy orbital functional T = JT(j t i) for specified spin-indexed electron density p. This applies Hohenberg-Kohn logic to a... 

The toxicity of 44 metals to the biofilms and planktonic cells of Pseudomonas fluorescens was measured and expressed as minimum inhibitory concentration, minimum bactericidal concentration, and minimum biofilm eradication concentration. Linear regression analyses wa-e conducted to determine the relationships between the measured toxicity values and the following physicochemical parameters standard reduction-oxidation potential, electronegativity, the solubility product of the corresponding metal-sulfide complex, the Pearson softness index, electron density, and the covalent index. Each of the physicochemical parameters was significantly (P < 0.05) correlated with one or more of the toxicity measurements. Heavy metal ions were found to show the strongest correlations between toxicity and physicochemical parameters. 

Theoretical and structural studies have been briefly reviewed as late as 1979 (79AHC(25)147) (discussed were the aromaticity, basicity, thermodynamic properties, molecular dimensions and tautomeric properties ) and also in the early 1960s (63ahC(2)365, 62hC(17)1, p. 117). Significant new data have not been added but refinements in the data have been recorded. Tables on electron density, density, refractive indexes, molar refractivity, surface data and dissociation constants of isoxazole and its derivatives have been compiled (62HC(17)l,p. 177). Short reviews on all aspects of the physical properties as applied to isoxazoles have appeared in the series Physical Methods in Heterocyclic Chemistry (1963-1976, vols. 1-6). 

The difference electron density map following the last cycle of least squares refinement did not show evidence for a simple disorder model to explain the anomalously high B for the hydroxyl oxygen. Attempts to refine residual peaks with partial oxygen occupancies did not significantly improve the agreement index. 

The fundamental tool for the generation of an approximately transferable fuzzy electron density fragment is the additive fragment density matrix, denoted by Pf for an AFDF of serial index k. Within the framework of the usual SCF LCAO ab initio Hartree-Fock-Roothaan-Hall approach, this matrix P can be derived from a complete molecular density matrix P as follows. 

The contribution of the frontier orbitals would be maximized in certain special donor-acceptor reactions. The stabilization energy is represented by Eqs. (3.25) and (3.26). Even in a less extreme case, the frontier orbital contribution maybe much more than in the expression of the superdelocalizability. If we adopt the approximation of Eq. (6.3), the intramolecular comparison of reactivity can be made only by the numerator value. In this way, it is understood that the frontier electron density, /r, is qualified to be an intramolecular reactivity index. The finding of the parallelism between fr and the experimental results has thus become the origin of the frontier-electron theory. The definition of fr is hence as follows ... 

The pH optical fiber sensor without any pH-sensitive dye was also described70. Porous silica layer made by the sol-gel method was cladded onto optical fibre core and was exploited as the optical transducer. Acid-base properties of silica surface caused that the surface charge of silica changed with pH of the solution. For example saturation of the sol-gel layer with cations leads to an increase of the electron density of the film, hence, the refractive index of the film. Since the surface charge of silica depends on pH, the refractive index of silica film varies also with pH. Thus, changes of... 

According to some authors, the similarity between shape functions might give more interesting information than using the electron density [63]. In this context, it should be mentioned that the Carbo index retains the same value. Moreover, it has... 

Note that the bond order index defined by Mayer accounts for the covalent contribution to the bond (this is why of late it is often mentioned as shared electron pair density index, SEDI). As such, the index cannot be expected to produce the integer values corresponding to the Lewis picture if a bond has a significant ionic contribution. The bond order index defined in this way measures the degree of correlation of the fluctuation of electron densities on the two atoms in question [7]. 

The laser interferometer consists of two coupled resonators, one containing the laser, the other the plasma under investigation (Fig. 10). The laser radiation, reflected back from mirror A/s, which contains phase information about the refractive index of the plasma, interferes with the laser wave in cavity A, resulting in an amplitude modulation of the laser output 267). This modulation can be related to the refractive index and therefore to the plasma frequency and electron density. With a curved rather than a planar mirror, the sensitivity can be increased by utilizing transverse cavity modes 268). 

Aromatic substitution reactions are often complicated and multistep processes. A correlation, however, in many cases can be found between the charged attacking species and the electron density distribution in the molecule attacked during electrophilic and nucleoph c substitution. No such correlation is expected in radical substitution where the attacking particles are neutral, rather a correlation between the reactivities of separate bonds and a free valency index of the bond order. This allows the prediction of the most reactive bonds. Such an approach has been used by researchers who applied quantum calculations to estimate the reactivities of the isomeric thienothiophenes and to compare them with thiophene or naphthalene. " Until recently quantum methods for studying reactivities of aromatics and heteroaromatics were developed mainly in the r-electron approximation (see, for example, Streitwieser and Zahradnik ). The M orbitals of a sulfur atom were shown not to contribute substantially to calculations of dipole moments, polarographic reduction potentials, spin-density distribution, ... 

Graphical Models are introduced and illustrated in Chapter 4. Among other quantities, these include models for presentation and interpretation of electron distributions and electrostatic potentials as well as for the molecular orbitals themselves. Property maps, which typically combine the electron density (representing overall molecular size and shape) with the electrostatic potential, the local ionization potential, the spin density, or with the value of a particular molecular orbital (representing a property or a reactivity index where it can be accessed) are introduced and illustrated. 

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