Theoretical Organic Chemistry

Cyril Párkányi (Eds.)0-444-82660-2, 9780444826602

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.

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Table of contents :
Content:
Foreword
Page v
Cyril Párkányi

Acknowledgments
Page vi

Theoretical organic chemistry: Looking back in wonder Original Research Article
Pages 1-31
Jan J.C. Mulder

Inter-relations between VB & MO theories for organic II-networks Original Research Article
Pages 33-50
D.J. Klein

The use of the electrostatic potential for analysis and prediction of intermolecular interactions Original Research Article
Pages 51-93
Tore Brinck

Exploring reaction outcomes through the reactivity-selectivity principle estimated by density functional theory studies Original Research Article
Pages 95-133
Branko S. Jursic

A hardness and softness theory of bond energies and chemical reactivity Original Research Article
Pages 135-152
José L. Gázquez

Molecular geometry as a source of chemical information for π-electron compounds Original Research Article
Pages 153-187
Tadeusz Marek Krygowski, Michaκ Ksawery Cyrański

Average local ionization energies: Significance and applications Original Research Article
Pages 189-202
Jane S. Murray, Peter Politzer

Intrinsic proton affinity of substituted aromatics Original Research Article
Pages 203-231
Zvonimir B. Maksić, Mirjana Eckert-Maksić

Dipole moments of aromatic heterocycles Original Research Article
Pages 233-258
Cyril Párkányi, Jean-Jacques Aaron

New developments in the analysis of vibrational spectra On the use of adiabatic internal vibrational modes Original Research Article
Pages 259-327
Dieter Cremer, J. Andreas Larsson, Elfi Kraka

Atomistic modeling of enantioselection: Applications in chiral chromatography Original Research Article
Pages 329-379
Kenny B. Lipkowitz

Theoretical investigation of carbon nets and molecules Original Research Article
Pages 381-404
Alexandru T. Balaban

Protein transmembrane structure: recognition and prediction by using hydrophobicity scales through preference functions Original Research Article
Pages 405-445
Davor Juretić, Bono Lučić, Damir Zucić, Nenad Trinajstić

Polycyclic aromatic hydrocarbon carcinogenicity: Theoretical modelling and experimental facts Original Research Article
Pages 447-500
László von Szentpály, Ratna 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 Original Research Article
Pages 501-579
Branko S. Jursic

Triplet photoreactions; Structural dependence of spin-orbit coupling and intersystem crossing in organic biradicals Original Research Article
Pages 581-610
M. Klessinger

Index
Pages 611-622