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Fluctuation index

An interesting comparison between several aromaticity indices (harmonic oscillator model, nucleus-independent chemical shift, para-delocalization index, aromatic fluctuation index, multicenter indices, atoms-in-molecules theoretical indices and graph-theoretical indices) concluded that the most reliable ones are based on electron delocalization (08JCC1543). [Pg.70]

NBO)-based approaches (iv) aromatic fluctuation index (FLU) by M. Sola and coworkers (v) block-localized wavefunction (BLW) method by P. v. R. Schleyer and Y. Mo and (vi) energy decomposition analysis (EDA) by F. M. Bickelhaupt and coworkers. [Pg.358]

Another popular electronic measure of aromaticity is the fluctuation index (FLU) (2005JCP014109). It measures electron fluctuation differences with respect to an aromatic reference system by comparing the contiguous electron delocalization indices (1999JPCA304) along cychc structure. The FLU index is close to 0 in aromatic species and departs from this value in nonaromatic ones. The drawback in this case is similar to that for geometry-based indices, namely the dependence on the reference systems. [Pg.308]

Sola "" aromatic fluctuation index (FLU) (describing the fluctuation of electronic charge between adjacent atoms in a given ring) ... [Pg.49]

Matito E, Duran M, Sola M (2005) The aromatic fluctuation index (FLU) a new aromaticity index based on electron delocalization. J Chem Phys 122 014109... [Pg.86]

For a classical covalent bond, the basin is disynaptic, its population is close to 2.0, and the variance (and covariance) is significantly smaller than the population, while a classical ionic bond like NaCl has rally core and monosynaptic basins [9, 16, 53]. Scheme 2 summarizes these features, which defines only two electron-pair bond families, either covalent or ionic, in the original ELF formulations. Any bond with very different values, for the basin population and the corresponding fluctuation index, will not qualify as either covalent or ionic. However, as will be shown immediately, CSB possesses unique ELF characteristics, which foretell the repulsive (or slightly attractive) covalent density. [Pg.180]

Another classification of detector is the bulk-property detector, one that measures a change in some overall property of the system of mobile phase plus sample. The most commonly used bulk-property detector is the refractive-index (RI) detector. The RI detector, the closest thing to a universal detector in lc, monitors the difference between the refractive index of the effluent from the column and pure solvent. These detectors are not very good for detection of materials at low concentrations. Moreover, they are sensitive to fluctuations in temperature. [Pg.110]

The absorption, distribution, and accumulation of lead in the human body may be represented by a three-part model (6). The first part consists of red blood cells, which move the lead to the other two parts, soft tissue and bone. The blood cells and soft tissue, represented by the liver and kidney, constitute the mobile part of the lead body burden, which can fluctuate depending on the length of exposure to the pollutant. Lead accumulation over a long period of time occurs in the bones, which store up to 95% of the total body burden. However, the lead in soft tissue represents a potentially greater toxicological hazard and is the more important component of the lead body burden. Lead measured in the urine has been found to be a good index of the amount of mobile lead in the body. The majority of lead is eliminated from the body in the urine and feces, with smaller amounts removed by sweat, hair, and nails. [Pg.102]

This volume contains six chapters and a cumulative index for numbers 1-33. The topics covered include the potential of zero charge nonequilibrium fluctuation in the corrosion process conducting polymers, electrochemistry, and biomimicking processes microwave (photo)-electrochemistry improvements in fluorine generation and electronically conducting polymer films. [Pg.651]

In astronomy, we are interested in the optical effects of the turbulence. A wave with complex amplitude U(x) = exp[ irefractive index, resulting in a random phase structure by the time it reaches the telescope pupil. If the turbulence is weak enough, the effect of the aberrations can be approximated by summing their phase along a path (the weak phase screen approximation), then the covariance of the complex amplitude at the telescope can be shown to be... [Pg.6]

The intensity of scattering of light by a swollen network is related to two factors. One of these is the mean square fluctuation in refractive index which is proportional to the mean squared fluctuation in Mc, with a proportionality constant determined by the difference in refractive index between the rubber and the diluent. The second is the... [Pg.460]


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See also in sourсe #XX -- [ Pg.308 ]




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Aromatic fluctuation index

Refractive index fluctuation

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