Molecular Electrostatic Potentials: Concepts and Applications

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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.

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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Editorial Reviews

Booknews
Begins with a survey by Jacopo Tomasi, a pioneer in establishing molecular electrostatic potential as an effective guide for molecular interactions beginning 25 year ago. The following 15 papers gradually shift from methodology to applications. The topics include generalizing to study noncovalent interactions, molecular recognition through electrostatic potential topography, large systems, modelling intrinsic basicities, potential inside microporous material and its relevance to their catalytic activity, bond density and bond order in molecules and clusters, and relationships between electrostatic potentials and intrinsic molecular properties. Annotation c. by Book News, Inc., Portland, Or.
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Product Details

Table of Contents

Ch. 1 MEP: A Tool for Interpretation and Prediction. From Molecular Structure to Solvation Effects 1
Ch. 2 Molecular Electrostatic Potentials from Density Functional Theory 105
Ch. 3 The Use of Electrostatic Potential Fields in QSAR and QSPR 143
Ch. 4 Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent Interactions 181
Ch. 5 Molecular Recognition via Electrostatic Potential Topography 219
Ch. 6 Molecular Electrostatic Potentials and Fields: Hydrogen Bonding, Recognition, Reactivity and Modelling 257
Ch. 7 Molecular Electrostatic Potentials for Large Systems 297
Ch. 8 Protein Electrostatics 333
Ch. 9 The Lorentz-Debye-Sack Theory and Dielectric Screening of Electrostatic Effects in Proteins and Nucleic Acids 371
Ch. 10 Modelling Intrinsic Basicities: The Use of the Electrostatic Potentials and the Atoms-in-Molecules Theory 407
Ch. 11 Computed Electrostatic Potentials in Molecules, Clusters, Solids and Biosystems Containing Transition Metals 457
Ch. 12 Studies on the Molecular Electrostatic Potential Inside the Microporous Material and Its Relevance to their Catalytic Activity 509
Ch. 13 X-ray Diffraction and the Potential Distribution in Crystals 543
Ch. 14 Molecular Electrostatic Potentials vs. DFT Descriptors of Reactivity 587
Ch. 15 Electrostatic Potential, Bond Density and Bond Order in Molecules and Clusters 619
Ch. 16 Relationships of Electrostatic Potentials to Intrinsic Molecular Properties 649
Index 661
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