G-value calculations

Effective atomic number Rule, 24 226 and cluster compounds, 24 230-231 exceptions, 24 226-227, 235 and mononuclear species, 24 234-235 Effective g values, calculation, 38 195-197 EF hand domains, calcium-binding proteins, 46 442, 443 45... 

The branching index, g, calculated from the Intrinsic viscosity measurement is related to the g value calculated from the light scattering experiment by the following equations... 

NOVBMBRE AND BOWMER Determining Radiation Chemical Yields Table II. G-Values Calculated From Figure 3... 

Pd(I) ion has a 4d9 electronic configuration. Consequently, this ion behaves in a tetragonal field in the same manner as Cu(II) ion. The g values calculated from the crystal field theory (12) are ... 

The ground-state terms, g-values, calculated and experimental jT values at room temperature for the different lanthanide ions are listed in Table 9.1. 

Table 9.1 ions. Ground state,. g-values, calculated and experimental room temperature %T values for Ln(lll) ... 

The calculations in Chapters 3 to 5 have been based on the use of Legendre transforms to introduce pH and pMg as independent intensive variables. But now we need to discuss the reverse process - that is the transformation of Af G ° values calculated from measured apparent equilibrium constants in the literature to Af G° values of species and the transformation of Af° values calculated from calorimetric measurements in the literature to AfH° of species. This is accomplished by use of the inverse Legendre transform defined by (7) ... 

There are, however, many pieces of evidence that the cysteine link only causes small perturbations in the electronic structure and energetics of tyrosine. Electrochemical experiments by Whittaker et al [31] showed that the p fiTa of o-methylthiocresol was only 0.7 pH units lower than for cresol (9.5 vs. 10.2). Babcock and co-workers have shown, based on EPR and ENDOR experiments on both apo-enzyme and model alkylthio-substituted phenoxyl radicals, that the sulfur cross-link only induces small perturbation in the spin distribution of the tyrosyl radical [32]. No big shift in the g-tensors between unsubstituted and methylthio-substituted radicals was observed. Since this kind of shift is expected when heavy elements carry some of the spin in organic radicals, the conclusion was that the sulfur center possesses only a small part of the unpaired spin. We have conducted ab initio multiconfigurational linear response g-value calculations of unsubstituted and sulfur-substituted phenoxyl radicals and shown that the shift in g-tensor is as small as 0.0008 in the gxx-component (2.0087 vs. 2.0079 in t). The other components were virtually unchanged, thus confirming the experimental results [33]. 

The fractal dimension (D) calculated by Equation (16.4) is -1.71. Estimates of D by Equation (16.11) are listed in Table 16.1 for eight fractions of rhodexman with the molecular weights in the range (27-103) x 10 g/mol. Table 16.1 also presents the [T ] values [4] and the [q]g values calculated from Equation (16.12) at bj = 0.5. As Table 16.1 shows, D varies within a very narrow range 1.68-1.70, which agrees well with the estimate made by Equation (16.4). There is a certain increase in D with decreasing M, which is also consistent with the known data [5]. 

Figure 13 Comparison of the ERR determined by FEM with G values calculated using the equations from ASTM D-3433 as a function of the ratio of crack length, a, to couble Cantilever beam specimen depth, h. 

Estimates of exchange int rals according to different measurement data depend critically on the g-values used for calculation of magnetic dipole-dipole interactions. The g-values calculated within the framework of the crystal field theories usually differ from the experimental results (EPR, magnetization) by up to 10%. This difference may be due to the covalency of lanthanide ion-ligand bonds (Abragam and Bleaney 1970) and to the vibronic reduction effects (Ham 1965). 

Nucleus Relative G values (calculated) Relative G values (exp.) ... 

---