Ionization potential average local

We have used transferable atom equivalent (TAE) descriptors [116,117] that encode the distributions of electron density based molecular properties, such as kinetic energy densities, local average ionization potentials, Fukui functions, electron density gradients, and second derivatives as well as the density itself. In addition autocorrelation descriptors (RAD) were used and represent the molecular geometry characteristics of the molecules, while they are also canonical and independent of 3D coordinates. The 2D descriptors alone or in combination with the latter 3D descriptors were calculated for 26 data sets collated by us from numerous publications. These data sets encompass various ADME/TOX-related enzymes, transporters, and ion channels as... 

Ionization potential is one important measure of the electronic structure of a cluster. It is feasible that the IP of specific-size clusters may closely approximate the local IP of specific surface sites and thus be correlated with the local electronic properties of a surface. This is in contrast to the work function, which initially was considered to be an important measure of the electronic properties of a surface. However, it is now clear that, being averaged over a large distribution of different surface sites, the work function does not offer a sensitive description of the local electron density involved in the formation of chemical bonds. 

Murray, Abu-Awwad, and Politzer computed the average local ionization energy and electrostatic potentials on the surfaces of nine aromatic hydrocarbons.This average local ionization potential, originally defined in the framework of Hartree-Fock theory, is given as... 

The computed properties that will be discussed in this chapter are the electrostatic potential Vs(r) and the average local ionization energy Is(r). We will begin by reviewing some background for each. 

Politzer P, Murray JS, Concha MC (2002) The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes. Int. J. Quantum Chem. 88 19—27... 

In analysing, interpreting and predicting the reactive behaviour of molecules, we have made extensive use of two local properties the average local ionization energy 7(r), defined by (4), and the electrostatic potential V(r) that is produced by the nuclei and electrons,... 

The average local ionization energy 7(r) has many interesting and significant aspects and applications. It is related to local temperature and atomic shell structure, it is linked to electronegativity and shows promise as a measure of local polarizability. It permits the characterization of bonds and radical sites, and - in conjunction with volume -the prediction of molecular and group polarizabilities. Finally, it is an effective guide to reactivity towards electrophiles, especially when complemented by the electrostatic potential. All of these areas continue to be studied. 

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