Molecular electrostatics potential guided application

Tomasi, J. 1981. Use of the Electrostatic Potential as a Guide to Understanding Molecular Properties. In Chemical Applications of Atomic and Molecular Electrostatic Potentials. Plenum Press, New York. 

The book covers a gamut of related topics such as methods for determining atoms-in-molecuies, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity. 

This chapter introduces and illustrates isosurface displays of molecular orbitals, electron and spin densities, electrostatic potentials and local ionization potentials, as well as maps of the lowest-unoccupied molecular orbital, the electrostatic and local ionization potentials and the spin density (on top of electron density surfaces). Applications of these models to the description of molecular properties and chemical reactivity and selectivity are provided in Chapter 19 of this guide. 

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. 

---