Molecular Electrostatic Potentials: Concepts and Applications

Front Cover
J.S. Murray, K. Sen
Elsevier, Nov 22, 1996 - Science - 664 pages
1 Review
Reviews aren't verified, but Google checks for and removes fake content when it's identified
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons.

This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.


What people are saying - Write a review

We haven't found any reviews in the usual places.


A Tool for Interpretation and Prediction From Molecular Structure to Solvation Effects
Chapter 2 Molecular Electrostatic Potentials from Density Functional Theory
Chapter 3 The Use of Electrostatic Potential Fields in QSAR and QSPR
Chapter 4 Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent Interactions
Chapter 5 Molecular Recognition via Electrostatic Potential Topography
Hydrogen Bonding Recognition Reactivity and Modelling
Chapter 7 Molecular Electrostatic Potentials for Large Systems
Chapter 8 Protein Electrostatics
The Use of the Electrostatic Potentials and the AtomsinMolecules Theory
Chapter 11 Computed Electrostatic Potentials in Molecules Clusters Solids and Biosystems Containing Transition Metals
Chapter 12 Studies on the Molecular Electrostatic Potential Inside the Microporous Material and Its Relevance to their Catalytic Activity
Chapter 13 Xray Diffraction and the Potential Distribution in Crystals
Chapter 14 Molecular Electrostatic Potentials vs DFT Descriptors of Reactivity
Chapter 15 Electrostatic Potential Bond Density and Bond Order in Molecules and Clusters
Chapter 16 Relationships of Electrostatic Potentials to Intrinsic Molecular Properties

Chapter 9 The LorentzDebyeSack Theory and Dielectric Screening of Electrostatic Effects in Proteins and Nucleic Acids

Other editions - View all

Common terms and phrases

References to this book

Bibliographic information