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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.
MEP: A tool for interpretation and prediction. From molecular structure to solvation effects
Molecular electrostatic potentials from density functional theory
The use of electrostatic potential fields in QSAR and QSPR
Generalization of the molecular electrostatic potential for the study of noncovalent interactions
Molecular recognition via electrostatic potential topography
Molecular electrostatic potentials and fields: hydrogen bonding, recognition, reactivity and modelling
Molecular electrostatic potentials for large systems
Protein electrostatics (G. Náray–Szabó). Methodology. Applications. Conclusions.
The Lorentz–Debye–Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids
Modelling intrinsic basicities: the use of the electrostatic potentials and the atoms–in–molecules theory
Computed electrostatic potentials in molecules, clusters, solids and biosystems containing transition metals
Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity
X–ray diffraction and the potential distribution in crystals
Molecular electrostatic potentials vs. DFT descriptors of reactivity
Electrostatic potential, bond density and bond order in molecules and clusters
Relationships of electrostatic potentials to intrinsic molecular properties