Molecular electrostatics potential guided method

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. 

Because atomic charge is not a quantum mechanical observable, we must use some indirect method to calculate these values. Moreover, since we lack experimental results to guide us, other methods of validating our assignments must be devised. Accurate reproduction of some observable, whether experimentally measured (dipole moment) or determined directly from the wavefunction (electrostatic potential, molecular moments, etc.), increases our confidence in the reliability of the assigned charges. 

The electrostatic potential V r) that is created in the space around a molecule by its nuclei and electrons is a well-established guide to chemical reactivity and molecular interactive behavior. " Unlike many of the other quantities used now and earlier as indices of reactivity, e.g., atomic charges, the electrostatic potential is a real physical property, one that can be determined experimentally by diffraction methods as well as computationally. However, V r) is most commonly obtained computationally. With the recent advances in computer technology, it is currently being applied to a variety of significant chemical systems. 

---