Molecular Electrostatic Potentials : Concepts and Applications - J.S. Murray

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Molecular Electrostatic Potentials

Concepts and Applications

By: J.S. Murray (Editor), K. Sen (Editor)

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Hardcover | 22 November 1996

At a Glance

Hardcover
664 Pages

Dimensions(cm)
25.4 x 17.78 x 3.81

Hardcover

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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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You Can Find This Book In

Non-Fiction Science Physics Quantum Physics & Quantum Mechanics & Quantum Field Theory Electricity Engineering & Technology Biochemical Engineering Chemistry Physical Chemistry Electrochemistry & Magnetochemistry Analytical Chemistry Spectrum Analysis

MEP: A tool for interpretation and prediction. From molecular structure to solvation effects
Thirty years ago: the evolution of chemical quantum theory. The molecular electrostatic potential as an interpretative tool for intermolecular interactions
Intermolecular energy: a full decomposition at HF level
Molecular electrostatics and semiclassical approximation in solvation effects
Molecular electrostatic potentials from density functional theory
Calculation of electrostatic observables
Simplified analytic expressions for the molecular electrostatic potential
Critical points of the molecular electrostatic potential
Evolution of the molecular electrostatic potential during chemical reactions
Conclusion
The use of electrostatic potential fields in QSAR and QSPR
QSAR and QSPR
EPndash;based 3D QSAR/QSPR approaches
Conclusions
Generalization of the molecular electrostatic potential for the study of noncovalent interactions
Introduction of environment effects in the MEP
Introduction of nonndash;electrostatic energy terms in the MEP
Future directions
Molecular recognition via electrostatic potential topography
Models for weak intermolecular interactions
Topography of molecular scalar fields
Topographyndash;based molecular interaction model
Concluding remarks
Molecular electrostatic potentials and fields: hydrogen bonding, recognition, reactivity and modelling
Definitions and methods
Charge distribution
Representation of MEP and MEF
Reactivity, hydrogen bonding and other properties
Recognition and modelling
Molecular electrostatic potentials for large systems
Reactivity concepts
Calculation of cumulative atomic multipole moments in SINDO1
Calculation of the MESP with SINDO1
The molecular surface
Silicon clusters
Solid silicon
Conclusions
Protein electrostatics
Methodology
Applications
Conclusions
The Lorentzndash;Debyendash;Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids
Lorentzndash;Debyendash;Sack theory of polar molecules and radial permittivity profiles
Electrostatic screening in macromolecular systems
Application of electrostatic screening to the calculation of equilibrium properties
Electrostatic screening in molecular dynamics and Monte Carlo simulations
Conclusions
Modelling intrinsic basicities: the use of the electrostatic potentials and the atomsndash;inndash;molecules theory
Computational details. Carbonyl vs. thiocarbonyl compounds
Threendash;membered rings
Concluding remarks
Computed electrostatic potentials in molecules, clusters, solids and biosystems containing transition metals
Lattice energy and clusterndash;lattice iteraction in ionic crystals
Electrostatic potentials as a reactivity index for complex ions and molecules
Polar molecules in solution
Experimental electrostatic potentials
Conclusion
Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity
Methodology
Applications
Conclusions
Xndash;ray diffraction and the potential distribution in crystals
Basic theory
Multipole analysis
Partitioning
Data collection
Results
Comparison with theory
Molecular electrostatic potentials vs
DFT descriptors of reactivity
D
Table of Contents provided by Publisher. All Rights Reserved.

Molecular Electrostatic Potentials

Concepts and Applications

At a Glance

Hardcover

Shipping

How to return your order

Defective items

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