Chemical Applications of Atomic and Molecular Electrostatic Potentials

1. Front Matter

   Pages i-ix

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2. Introduction: The Role of the Electrostatic Potential in Chemistry

   1. Introduction: The Role of the Electrostatic Potential in Chemistry

      • Peter Politzer, Donald G. Truhlar

      Pages 1-6

3. Atoms, Molecules and Complexes in the Gas Phase

   1. Fundamental Aspects

      1. Relationships between the Energies of Atoms and Molecules and the Electrostatic Potentials at Their Nuclei

         • Peter Politzer

         Pages 7-28

      2. Correlation Energies from Hartree-Fock Electrostatic Potentials at Nuclei and Generation of Electrostatic Potentials from Asymptotic and Zero-Order Information

         • Mel Levy, Stephen C. Clement, Yoram Tal

         Pages 29-50

      3. The Bare-Nuclear Potential as Harbinger for the Electron Density in a Molecule

         • Robert G. Parr, Alexander Berk

         Pages 51-62

      4. Atomic Multipole Expansions of Molecular Charge Densities. Electrostatic Potentials

         • John Bentley

         Pages 63-84

      5. Some Relationships between Different Uses of the Electrostatic Potential

         • Donald G. Truhlar

         Pages 85-91

   2. Electron Scattering

      1. Electrostatic Potential of Free Molecules Derived from Electron Diffraction Results

         • M. Fink, R. A. Bonham

         Pages 93-121

      2. Effective Potentials for Intermediate-Energy Electron Scattering: Testing Theoretical Models

         • Donald G. Truhlar

         Pages 123-172

      3. Adiabatic Polarization Potentials for the Water and Nitrogen Molecules. A Comparison of Large and Small Basis Sets

         • C. H. Douglass Jr., David A. Weil, Patricia A. Charlier, Robert A. Eades, Donald G. Truhlar, David A. Dixon

         Pages 173-213

   3. Molecular Structure and Interactions

      1. Energy Decomposition Analysis of Molecular Interactions

         • Keiji Morokuma, Kazuo Kitaura

         Pages 215-242

      2. The Role of the Electrostatic Potential in Modeling Hydrogen Bonding and Other Non-Covalent Interactions

         • Peter A. Kollman

         Pages 243-255

      3. Use of the Electrostatic Potential as a Guide to Understanding Molecular Properties

         • Jacopo Tomasi

         Pages 257-294

      4. The π-Fluoro Effect: An Empirical Use of Atomic Electrostatic Potentials

         • Joel F. Liebman, Peter Politzer, David C. Rosen

         Pages 295-308

4. Biomolecules

   1. Electrostatic Potentials as Descriptors of Molecular Reactivity: The Basis for Some Successful Predictions of Biological Activity

      • Harel Weinstein, Roman Osman, Jack Peter Green, Sid Topiol

      Pages 309-334

   2. Electrostatic Molecular Potential Contour Maps from Ab-initio Calculations. 1. Biologically Significant Molecules. 2. Mechanism of Cationic Polymerization

      • Joyce J. Kaufman, P. C. Hariharan, Frank L. Tobin, Carlo Petrongolo

      Pages 335-380

   3. The Electrostatic Molecular Potential of the Nucleic Acids

      • Alberte Pullman, Bernard Pullman

      Pages 381-405

5. Crystal Phase

   1. Ectrostatic Potentials in Crystals

      • Mark A. Spackman, Robert F. Stewart

      Pages 407-425

   2. Pseudomolecular Electrostatic Potentials From X-Ray Diffraction Data

      • Grant Moss, Philip Coppens

      Pages 427-443

   3. Transition Metal Ions as Probes of the Molecular Electrostatic Potential: The Case for the Nucleic Acid Bases Cytosine and Guanine

      • Thomas J. Kistenmacher

      Pages 445-467

On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci­ ation of both the powers and also the limitations of the electro­ static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.

• Atom
• bonding
• metals
• physical chemistry
• structure
• theoretical chemistry

• University of New Orleans, New Orleans, USA

  Peter Politzer

• University of Minnesota, Minneapolis, USA

  Donald G. Truhlar

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