内容

目次

1. MEP: A tool for interpretation and prediction. From molecularstructure to solvation effects (J. Tomasi, B. Mennucci, R. Cammi). Thirtyyears ago: the evolution of chemical quantum theory. The molecularelectrostatic potential as an interpretative tool for intermolecularinteractions. Intermolecular energy: a full decomposition at HF level.Molecular electrostatics and semiclassical approximation in solvationeffects. 2. Molecular electrostatic potentials from density functional theory(A.M. Koster, M. Lebouf, D.R. Salahub). Calculation of electrostaticobservables. Simplified analytic expressions for the molecular electrostaticpotential. Critical points of the molecular electrostatic potential.Evolution of the molecular electrostatic potential during chemical reactions.Conclusion. 3. The use of electrostatic potential fields in QSAR and QSPR(C.M. Breneman, M. Martinov). QSAR and QSPR. EP--based 3D QSAR/QSPRapproaches. Conclusions. 4. Generalization of the molecular electrostaticpotential for the study of noncovalent interactions (M. Orozco, F.J. Luque).Introduction of environment effects in the MEP. Introduction ofnon--electrostatic energy terms in the MEP. Future directions. 5. Molecularrecognition via electrostatic potential topography (S.R. Gadre et al. Modelsfor weak intermolecular interactions. Topography of molecular scalar fields.Topography--based molecular interaction model. Concluding remarks. 6.Molecular electrostatic potentials and fields: hydrogen bonding, recognition,reactivity and modelling (P.C. Mishra, A. Kumar). Definitions and methods.Charge distribution. Representation of MEP and MEF. Reactivity, hydrogenbonding and other properties. Recognition and modelling. 7. Molecularelectrostatic potentials for large systems (M. Krack, K. Jug). Reactivityconcepts. Calculation of cumulative atomic multipole moments in SINDO1.Calculation of the MESP with SINDO1. The molecular surface. Silicon clusters.Solid silicon. Conclusions. 8. Protein electrostatics (G. Naray--Szabo).Methodology. Applications. Conclusions. 9. The Lorentz--Debye--Sack theoryand dielectric screening of electrostatic effects in proteins and nucleicacids (E.L. Mehler). Lorentz--Debye--Sack theory of polar molecules andradial permittivity profiles. Electrostatic screening in macromolecularsystems. Application of electrostatic screening to the calculation ofequilibrium properties. Electrostatic screening in molecular dynamics andMonte Carlo simulations. Conclusions. 10. Modelling intrinsic basicities: theuse of the electrostatic potentials and the atoms--in--molecules theory (M.Alcami, O. Mo and M. Yanez). Computational details. Carbonyl vs. thiocarbonylcompounds. Three--membered rings. Concluding remarks. 11. Computedelectrostatic potentials in molecules, clusters, solids and biosystemscontaining transition metals (M. Benard). Lattice energy and cluster--latticeiteraction in ionic crystals. Electrostatic potentials as a reactivity indexfor complex ions and molecules. Polar molecules in solution. Experimentalelectrostatic potentials. Conclusion. 12. Studies on the molecularelectrostatic potential inside the microporous material and its relevance totheir catalytic activity (R. Vetrivel et al. Methodology. Applications.Conclusions. 13. X--ray diffraction and the potential distribution incrystals (D. Feil). Basic theory. Multipole analysis. Partitioning. Datacollection. Results. Comparison with theory. 14. Molecular electrostaticpotentials vs. DFT descriptors of reactivity (P. Geerlings et al. DFT--basedreactivity descriptors: conceptual and methodological issues. Results anddiscussion. Conclusion. 15. Electrostatic potential, bond density and bondorder in molecules and clusters (N.H. March). Electrostatic potential at thenucleus of a neutral atom related to the electronic correlation energies ofatomic ions. Chemical potential and bond mid--point properties. Clusterproperties. Dissociation of doubly--charged clusters: study of supermolecularions (Na20+)2 and (K20+)2. Bond density and chemical network model.Correlation energy and electron density. 16. Relationships of electrostaticpotentials to intrinsic molecular properties (P. Politzer, J.S. Murray).Atomic and molecular energies as functions of electrostatic potentials atnuclei. Electrostatic potentials and chemical potentials. Topographicalanalyses. Lattice energies and ionic radii. Covalent radii and bonddissociation energies. Electronic densities and electrostatic potentials.