Electron affinities mapped

Fig. 9.11 Local-electron-affinity maps of < xTTF-oPPV3-C60 (top) and erTTF-oPPE3-C60 (bottom) as viewed with Tramp 1.Id...

Fig. 9.21 Local electron affinity maps of the exTTF-oPPE3-C6o trimer compared to the H2P/ ZnP-oPPE3-C60, 15c, triads, scaling high to low in red to blue...

Fig. 9.50 Local electron affinity maps of the cjcTTF—oPPV3-C60, the exTTF-oFL3-C60 and the cxTTF-oPPEj-Qo trimer (left to right) scaring high to low in red to blue—displaying the differences between the three different molecular-systems...

Iso-lattice constant, iso-energy gap and iso-electron affinity maps can be constructed for such alloy systems according to the following procedure developed by Moon etal. Suppose that the values of lattice constant, energy gap and electron affinity are known for the particular ternary alloy represented by the point (x, y ) on the square shown in Fig. 10. Then the values of these parameters for alloys represented by a point (x,y) in the vicinity of (x, y )can be represented by a two-dimensional Taylor series around the point (x, y ) of the form... 

The Periodic Table forms one of the most remarkable, concise, and valuable tabulations of data in science. Its power lies in the regularities that it reveals, thus, in some respects, it has the same role as the SOM. Construct a SOM in which the input consists of a few properties of some elements, such as electronegativity, atomic mass, atomic radius, and electron affinity. Does the completed map show the kind of clustering of elements that you would expect What is the effect of varying the weight given to the different molecular properties that you are using ... 

For the sake of comparison to the above mentioned exTTF-oPFEn-C60 systems, we have computed the local electron affinity of 15a-c. Mapping the local electron affinity onto the electron density provides further insight into the postulated electron-transfer features of H2P/ZnP-oPPE -C6o- The results for exTTF-oPPE -Cso and 15c are represented in Fig. 9.21. In our foregoing studies of exTTF-oPPE -C6o, the electron-transfer pathway through the bridge, i.e. the areas of high... 

Additionally, electron-affinity calculations confirm these findings. Especially with respect to the oPPV and oPPE molecular wires, local affinity mappings as... 

Hydration numbers for phosphate and base atoms are comparable. This does not necessarily mean that they have the same affinity for hydration. Since, as shown in Thble 24.3, the temperature factors of phosphate groups are more than twice those of the bases, they and the associated water molecules are less well defined and more difficult to locate from electron density maps. We have to assume that phosphate groups are, in fact, more hydrated than shown in Thble 24.5. 

Fig. 10.3 Automatic analysis of ligand electron density. The electron density was interpreted and models of compounds automatically fitted using AutoSolve . Although the binding affinity is weak (AT000037 IC5o=46 pM AT000056 ICso=l mM) the fragments bound into the pocket of Trypsin adopt a clearly ordered conformation. Electron density maps are contoured at 3o- and density due to protein and solvent has been removed for clarity.

Molecular properties molecular energies, heats of formation, ionization energies, electron affinities, charge distributions, electronic spectra (color), isopotential maps, volume, conformational freedom, dipole moments, molecular polarizabilities ... 

Spatial electron density distributions in pure Mg Ni hydride The contour map of the electron densities on the (110) atomic plane is shown in Fig.7 for pure Mg Ni hydride. As shown in this figure, it is evident that relatively high electron-density regions extend from the H atom site towards the Ni atom site, but do not towards the Mg atom site. Also, the electron density distributions around the Mg atom site seem to show an extension towards the Ni atom site but does not towards the H atom site, although the Mg-H distance is shorter than the Mg-Ni distance. These results clearly indicate that hydrogen atoms exhibit a larger affinity with Ni atoms rather than Mg atoms in this system. 

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