Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 8.127

The electrostatic potential: an overview

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Abstract The electrostatic potential V(r) that is created by a system of nuclei and electrons is formulated directly from Coulomb's law and is a physical observable, which can be determined both experimentally and computationally. When V(r) is evaluated in the outer regions of a molecule, it shows how the latter is ‘seen’ by an approaching reactant, and thus is a useful guide to the molecule's reactive behavior, especially in noncovalent interactions. However, V(r) is a fundamental property of a system, the significance of which goes beyond its role in reactivity. For example, the energy of an atom or molecule can be expressed rigorously in terms of the electrostatic potentials at its nuclei. These and other features of V(r) are discussed in this overview. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 153‐163 DOI: 10.1002/wcms.19 This article is categorized under: Structure and Mechanism > Molecular Structures

Electrostatic potential on the 0.001 au molecular surface of phenetole, 2, computed at the B3PW91/6‐31G(d,p) level. Color ranges, in kilocalorie per mole: blue, more negative than −14; green, between −14 and 0; yellow, between 0 and 12; red, greater than 12. The most negative (blue) areas by the ethoxy oxygen and above/below the ring have VS,min of −23.8 and −20.6 kcal/mol, respectively.

[ Normal View | Magnified View ]

Electrostatic potential on the 0.001 au molecular surface of SClBr, computed at the B3PW91/6‐31G(d,p) level. Color ranges, in kilocalorie per mole: blue, negative (less than 0); green, between 0 and 8; yellow, between 8 and 16; red, greater than 16. The positions of the surface maxima (VS,max) are indicated by black hemispheres. (a) The sulfur is in the foreground, the chlorine to the back left, and the bromine to the back right. The two red areas correspond to positive σ‐holes with VS,max of 21.7 kcal/mol (left) and 23.1 kcal/mol (right) on the extensions of the Br⁃S and Cl⁃S bonds, respectively. (b) The chlorine is at the left, with a VS,max of 11.6 kcal/mol (yellow) on the extension of the S⁃Cl bond; the bromine is at the right with a VS,max of 23.2 kcal/mol (red) on the extension of the S⁃Br bond.

[ Normal View | Magnified View ]

Electrostatic potential on the 0.001 au molecular surface of 3‐amino‐5‐hydroxypyridine, 1, computed at the B3PW91/6‐31G(d,p) level. Color ranges, in kilocalorie per mole: blue, more negative than −14; green, between −14 and 0; yellow, between 0 and 20; red, greater than 20. (a) Azine nitrogen is at top, hydroxyl group at right, and amino group at left showing its lone pair (blue). (b) Azine nitrogen is at top, amino group at right showing its hydrogens (red), and hydroxyl group at left.

[ Normal View | Magnified View ]

Browse by Topic

Structure and Mechanism > Molecular Structures

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts