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.
1. 1 Introduction 2. 2 Thirty Years Ago: The Evolution of Chemical Quantum Theory 3. 3 The Molecular Electrostatic Potential as an Interpretative Tool for Intermolecular Interactions 4. 4 Intermolecular Energy: A Full Decomposition At HF Level 5. 5 Molecular Electrostatics And Semiclassical Approximation In Solvation Effects 6. Acknowledgments 7. Molecular Electrostatic Potentials from Density Functional Theory 8. The Use of Electrostatic Potential Fields in QSAR and QSPR 9. Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent interactions 10. Molecular Recognition via Electrostatic Potential Topography 11. Molecular electrostatic potentials and fields: hydrogen bonding, recognition, reactivity and modelling 12. Molecular electrostatic potentials for large systems 13. Protein electrostatics 14. The Lorentz-Debye-Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids 15. Modelling Intrinsic Basicities: The Use of the Electrostatic Potentials and the Atoms-in-Molecules Theory 16. Computed electrostatic potentials in molecules, clusters, solids and biosystems containing transition metals 17. Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity 18. X-ray diffraction and the potential distribution in crystals 19. Molecular Electrostatic Potentials vs. DFT descriptors of reactivity 20. Electrostatic Potential, Bond Density and Bond Order in Molecules and Clusters 21. Relationships of Electrostatic Potentials to Intrinsic Molecular Properties 22. Index
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.
1. 1 Introduction 2. 2 Thirty Years Ago: The Evolution of Chemical Quantum Theory 3. 3 The Molecular Electrostatic Potential as an Interpretative Tool for Intermolecular Interactions 4. 4 Intermolecular Energy: A Full Decomposition At HF Level 5. 5 Molecular Electrostatics And Semiclassical Approximation In Solvation Effects 6. Acknowledgments 7. Molecular Electrostatic Potentials from Density Functional Theory 8. The Use of Electrostatic Potential Fields in QSAR and QSPR 9. Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent interactions 10. Molecular Recognition via Electrostatic Potential Topography 11. Molecular electrostatic potentials and fields: hydrogen bonding, recognition, reactivity and modelling 12. Molecular electrostatic potentials for large systems 13. Protein electrostatics 14. The Lorentz-Debye-Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids 15. Modelling Intrinsic Basicities: The Use of the Electrostatic Potentials and the Atoms-in-Molecules Theory 16. Computed electrostatic potentials in molecules, clusters, solids and biosystems containing transition metals 17. Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity 18. X-ray diffraction and the potential distribution in crystals 19. Molecular Electrostatic Potentials vs. DFT descriptors of reactivity 20. Electrostatic Potential, Bond Density and Bond Order in Molecules and Clusters 21. Relationships of Electrostatic Potentials to Intrinsic Molecular Properties 22. Index
