Theoretical Organic Chemistry

This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experimental, empirical science. Throughout the twentieth century, the emphasis has been continually shifting to a more theoretical approach. Today, theoretical organic chemistry is a distinct area of research, with strong links to theoretical physical chemistry, quantum chemistry, computational chemistry, and physical organic chemistry.

The objective in this volume has been to provide a cross-section of a number of interesting topics in theoretical organic chemistry, starting with a detailed account of the historical development of this discipline and including topics devoted to quantum chemistry, physical properties of organic compounds, their reactivity, their biological activity, and their excited-state properties.

Chapter headings: Theoretical Organic Chemistry: Looking Back in Wonder (J.J.C. Mulder). Inter-Relations between VC & MO Thoeries for Organic л-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. Gázquez). Molecular Geometry as a Source of Chemical Information for л-Electron Compounds (T.M. Krygowksi, M.K. Cyrański). Average Local Ionization Energies: Significance and Applications (J.S. Murray, P. Politzer). Intrinsic Proton Affinity of Substituted Aromatics (Z.B. Maksić, M. Eckert-Maksić). Dipole Moments of Aromatic Heterocycles (C. Párkányi, 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. Juretić et al.). Polycyclic Aromatic Hydrocarbon Carcinogenicity: Theoretical Modelling and Experimental Facts (L. von Szentpály, 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.