Charge magnitude

This means, however, that in contrast to Tobey s hypothesis58 (p. 31) the charge magnitude cannot be solely a function of the carbonyl group. 

Because of the absence of any obvious reference value, the p -value of — 3.1 is not readily discussed in terms of charge magnitude or brominebridging at the rate-limiting transition states. For alkene hydration, it is now accepted that the intermediates are carbocations (20). The corresponding structure-reactivity relationship (21) is obtained by using o and [Pg.244]

Numerous p-values for various electrophilic additions to styrene itself are available (Schmid and Garratt, 1977). Strictly speaking, the reaction constants measure only the sensitivity of the reaction to substituent effects they depend at the same time on the solvent, on the position of the transition state on the reaction coordinate (charge magnitude) and on the way in which substituent effects are transmitted (charge location). In particular, the observed trend of p-values for the chlorination ( — 3.22 Yates and Leung, 1980), bromination (—5.7 Ruasse et al, 1978) and sulfenylation ( — 2.41 ... 

Figure 1. Comparison of ST2 water-surface interactions computed from Equations 7 or 8 using parameters for the Lennard-Jones 9-3 potential in Table II and the delocalized charge magnitude for smectite and mica surfaces in Table III.

We are now in a position to consider individual ions, rather than the ions collectively. The steady state flux equations for ions of charge magnitude z are... 

If there are N ions of species i per unit volume, with a charge magnitude of qi on the ith ion, the ionic conductivity a can be expressed as... 

Specific polarization effects, beyond those modelled by a continuum dielectric model and the movement of certain atoms, are neglected in MIF calculations. Many-body effects are also neglected by use of a pair-wise additive energy function. Polarizable force fields are, however, becoming more common in the molecular mechanics force fields used for molecular dynamics simulations, and MIFs could be developed to account for polarizability via changes in charge magnitude or the induction of dipoles upon movement of the probe. 

POL and POLl have the same three-site tetrahedral, SPC-like geometry with a charge on each site. The charge magnitude is adjusted to reproduce properties of the liquid, and the resulting dipole, 2.024 D, is much closer to the value in gas phase than for effective non-polarizable models. Polarizability, described by atomic polarizabilities obtained from the atom-dipole interaction model of Applequist et al [172] is however underestimated. POLl modifies the... 

However, for the other azabenzenes listed in Table 9 the best fit for the LP site was at or very close to the atomic site, with a charge magnitude much larger than 2 e. This indicated that a point atomic multipole model (discussed in the next section) was a possible alternative model for representing the electric potential of azabenzenes. 

That is, an electrolyte having only one cationic species and one anionic species, both with charge magnitude z. Sometimes symmetrical electrolytes, for example, NaCl, HCl, and CaS04, are called z z electroytes. ... 

Where Oabs(X) is the absorption cross section of the sample at the wavelength of A, 2 is the mean wavelength of the absorption band, J is the total angular momentum of the ground state, e is the electron charge magnitude, h is the Planck constant, c is the speed of light in vacuum and n is the refractive index. 

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