COVID-19 Update: We are currently shipping orders daily. However, due to transit disruptions in some geographies, deliveries may be delayed. To provide all customers with timely access to content, we are offering 50% off Science and Technology Print & eBook bundle options. Terms & conditions.
Theoretical Organic Chemistry - 1st Edition - ISBN: 9780444826602, 9780080542720

Theoretical Organic Chemistry, Volume 5

1st Edition

Editor: C. Párkányi
Hardcover ISBN: 9780444826602
eBook ISBN: 9780080542720
Paperback ISBN: 9780444546227
Imprint: Elsevier Science
Published Date: 9th December 1997
Page Count: 621
Sales tax will be calculated at check-out Price includes VAT/GST
Price includes VAT/GST

Institutional Subscription

Secure Checkout

Personal information is secured with SSL technology.

Free Shipping

Free global shipping
No minimum order.

Table of Contents

Chapter headings: Theoretical Organic Chemistry: Looking Back in Wonder (J.J.C. Mulder). Inter-Relations between VB & MO Theories 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 &Pgr;-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 Functions (D. Juretić et al.). Polycyclic Aromatic Hydrocarbon Carcinogenicity: Theoretical Modelling and Experimental Facts (L. von Szentpály, 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). Index.


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.


For both theoretical/computational chemists and experimentalists in universities, industry and government institutions.


No. of pages:
© Elsevier Science 1997
9th December 1997
Elsevier Science
Hardcover ISBN:
eBook ISBN:
Paperback ISBN:

Ratings and Reviews

About the Editor

C. Párkányi

C. Párkányi

Affiliations and Expertise

Florida Atlantic University, Boca Raton, FL, USA