Molecular Electrostatic Potentials: Concepts and Applications

Molecular Electrostatic Potentials: Concepts and Applications

by J.S. Murray
     
 

ISBN-10: 0444823530

ISBN-13: 9780444823533

Pub. Date: 12/06/1996

Publisher: Elsevier Science

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

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Overview

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.

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Product Details

ISBN-13:
9780444823533
Publisher:
Elsevier Science
Publication date:
12/06/1996
Series:
Theoretical and Computational Chemistry Series, #3
Pages:
684
Product dimensions:
1.63(w) x 6.00(h) x 9.00(d)

Table of Contents

Ch. 1MEP: A Tool for Interpretation and Prediction. From Molecular Structure to Solvation Effects1
Ch. 2Molecular Electrostatic Potentials from Density Functional Theory105
Ch. 3The Use of Electrostatic Potential Fields in QSAR and QSPR143
Ch. 4Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent Interactions181
Ch. 5Molecular Recognition via Electrostatic Potential Topography219
Ch. 6Molecular Electrostatic Potentials and Fields: Hydrogen Bonding, Recognition, Reactivity and Modelling257
Ch. 7Molecular Electrostatic Potentials for Large Systems297
Ch. 8Protein Electrostatics333
Ch. 9The Lorentz-Debye-Sack Theory and Dielectric Screening of Electrostatic Effects in Proteins and Nucleic Acids371
Ch. 10Modelling Intrinsic Basicities: The Use of the Electrostatic Potentials and the Atoms-in-Molecules Theory407
Ch. 11Computed Electrostatic Potentials in Molecules, Clusters, Solids and Biosystems Containing Transition Metals457
Ch. 12Studies on the Molecular Electrostatic Potential Inside the Microporous Material and Its Relevance to their Catalytic Activity509
Ch. 13X-ray Diffraction and the Potential Distribution in Crystals543
Ch. 14Molecular Electrostatic Potentials vs. DFT Descriptors of Reactivity587
Ch. 15Electrostatic Potential, Bond Density and Bond Order in Molecules and Clusters619
Ch. 16Relationships of Electrostatic Potentials to Intrinsic Molecular Properties649
Index661

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