Theoretical Organic Chemistry

Abstract

Chapter headings: Theoretical Organic Chemistry: Looking Back in Wonder (J.J.C. Mulder). Inter-Relations between VC & MO Thoeries for Organic -Networks (D.J. Klein). The Use of the Electrostatic Potential for Analysis and Prediction of Intermolecular Interactions (T. Brinck). Exploring Reaction Outcomes through the Reactivity-Selectivity Principle Estimated by Density Functional Theory Studies (B.S. Jursic). A Hardness and Softness Theory of Bond Energies and Chemical Reactivity (J.L. Gazquez). Molecular Geometry as a Source of Chemical Information for -Electron Compounds (T.M. Krygowksi, M.K. Cyra ski). Average Local Ionization Energies: Significance and Applications (J.S. Murray, P. Politzer). Intrinsic Proton Affinity of Substituted Aromatics (Z.B. Maksi , M. Eckert-Maksi ). Dipole Moments of Aromatic Heterocycles (C. Parkanyi, J-J. Aaron). New Developments in the Analysis of Vibrational Spectra. On the Use of Adiabatic Internal Vibrational Modes (D. Cremer et al.). Atomistic Modeling of Enantioselection: Applications in Chiral Chromatography (K.B. Lipkowitz). Theoretical Investigation of Carbon Nets and Molecules (A.T. Balaban). Protein Transmembrane Structure: Recognition and Prediction by Using Hydrophobicity Scales through Preference Funtions (D. Jureti et al.). Polycyclic Aromatic Hydrocarbon Carcinogenicity: Theoretical Modelling and Experimental Facts (L. von Szentpaly, R. Gosh). Cycloaddition Reactions Involving Heterocyclic Compounds as Synthons in the Preparation of Valuable Organic Compounds. An Effective Combination of a Computational Study and Synthetic Applications of Heterocycle Transformations (B.S. Jursic). Triplet Photoreactions Structural Dependence of Spin-Orbit Coupling and Intersystem Crossing in Organic Biradicals (M. Klessinger). Index.