Molecular Electrostatic Potentials: Concepts and Applications

Jane S. Murray and Kalidas Sen (Eds.)978-0-444-82353-3

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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Table of contents :
Content:
Foreword
Page v

Acknowledgments
Page vi

MEP: A tool for interpretation and prediction. From molecular structure to solvation effects Original Research Article
Pages 1-103
J. Tomasi, B. Mennucci, R. Cammi

Molecular electrostatic potentials from density functional theory Original Research Article
Pages 105-142
Andreas M. Köster, Martin Leboeuf, Dennis R. Salahub

The use of electrostatic potential fields in QSAR and QSPR Original Research Article
Pages 143-179
C.M. Breneman, Martin Martinov

Generalization of the molecular electrostatic potential for the study of noncovalent interactions Original Research Article
Pages 181-218
Modesto Orozcoa, Francisco J. Luqueb

Molecular recognition via electrostatic potential topography Original Research Article
Pages 219-255
Shridhar R. Gadre, Pravin K. Bhadane, Savita S. Pundlik, Subhash S. Pingale

Molecular electrostatic potentials and fields: Hydrogen bonding, recognition, reactivity and modelling Original Research Article
Pages 257-296
P.C. Mishra, Anil Kumar

Molecular electrostatic potentials for large systems Original Research Article
Pages 297-331
M. Krack, K. Jug

Protein electrostatics Original Research Article
Pages 333-369
G. Náray-Szabó

The Lorentz-Debye-Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids Original Research Article
Pages 371-405
Ernest L. Mehler

Modelling intrinsic basicities: The use of the electrostatic potentials and the atoms-in-molecules theory Original Research Article
Pages 407-456
M. Alcamí, O. Mó, M. Yáñez

Computed electrostatic potentials in molecules, clusters, solids and biosystems containing transition metals Original Research Article
Pages 457-508
Marc Bénard

Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity Original Research Article
Pages 509-541
R. Vetrivela, R.C. Deka, A. Chatterjee, M. Kubo, E. Broclawik, A. Miyamoto

X-ray diffraction and the potential distribution in crystals Original Research Article
Pages 543-585
Dirk Feil

Molecular electrostatic potentials vs. DFT descriptors of reactivity Original Research Article
Pages 587-617
P. Geerlings, W. Langenaeker, F. De Proft, A. Baeten

Electrostatic potential, bond Density and bond order in molecules and clusters Original Research Article
Pages 619-647
N.H. March

Relationships of electrostatic potentials to intrinsic molecular properties Original Research Article
Pages 649-660
Peter Politzer, Jane S. Murray

Index
Pages 661-665