Theoretical Organic Chemistry
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Theoretical Organic Chemistry

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C. Parkanyi
5, International Congress Series
This volume starts with a detailed account of the historical development of the discipline of organic chemistry and discussion devoted to quantum chemistry, physical properties of organic compounds, their reactivity, their biological activity, and their excited-state properties.
Theoretical Organic Chemistry: Looking Back in Wonder (J.J.C. Mulder). Inter-Relations between VB & MO Thoeries for Organic l-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 l-Electron Compounds (T.M. Krygowksi, M.K. Cyranski). Average Local Ionization Energies: Significance and Applications (J.S. Murray, P. Politzer). Intrinsic Proton Affinity of Substituted Aromatics (Z.B. Maksic, M. Eckert-Maksic). 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 Functions (D. Juretic et al .). Polycyclic Aromatic Hydrocarbon Carcinogenicity: Theoretical Modelling and Experimental Facts (L. von Szentpaly, R. Ghosh). 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).
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.