| Description |
1 online resource (xiv, 622 pages) : illustrations |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Series |
Theoretical and computational chemistry ; vol. 5 |
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Theoretical and computational chemistry ; 5.
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| Bibliography |
Includes bibliographical references and index. |
| Contents |
Theoretical organic chemistry : looking back in wonder / Jan J.C. Mulder -- Inter-relations between VB & MO theories for organic II-networks / D.J. Klein -- The use of the electrostatic potential for analysis and prediction of intermolecular interactions / Tore Brinck -- Exploring reaction outcomes through the reactivity-selectivity principle estimated by density functional theory studies / Branko S. Jursic -- A hardness and softness theory of bond energies and chemical reactivity / José L. Gázquez -- Molecular geometry as a source of chemical information for [pi]-electron compounds / Tadeusz Marek Krygowski, Michal Ksawery Cyraski -- Average local ionization energies : significance and applications / Jane S. Murray, Peter Politzer -- Intrinsic proton affinity of substituted aromatics / Zvonimir B. Maksi, Mirjana Eckert-Maksi -- Dipole moments of aromatic heterocycles / Cyril Párkányi, Jean-Jacques Aaron -- New developments in the analysis of vibrational spectra : on the use of adiabatic internal vibrational modes / Dieter Cremer, J. Andreas Larsson, Elfi Kraka -- Atomistic modeling of enantioselection : applications in chiral chromatography / Kenny B. Lipkowitz -- Theoretical investigation of carbon nets and molecules / Alexandru T. Balaban -- Protein transmembrane structure : recognition and prediction by using hydrophobicity scales through preference functions / Davor Jureti, Bono Lui, Damir Zuci, Nenad Trinajsti -- Polycyclic aromatic hydrocarbon carcinogenicity : theoretical modelling and experimental facts / 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 / Branko S. Jursic -- Triplet photoreactions : structural dependence of spin-orbit coupling and intersystem crossing in organic biradicals / M. Klessinger. |
| Summary |
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. |
| Note |
Print version record. |
| Language |
English. |
| Subject |
Physical organic chemistry.
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Chimie organique physique.
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SCIENCE -- Chemistry -- Organic.
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Physical organic chemistry
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| Added Author |
Párkányi, Cyril.
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| Other Form: |
Print version: Theoretical organic chemistry. Amsterdam [Netherlands] ; New York : Elsevier, 1998 0444826602 9780444826602 (DLC) 97041024 (OCoLC)37837587 |
| ISBN |
9780444826602 |
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0444826602 |
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9780080542720 |
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0080542727 |
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1281057487 |
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9781281057488 |
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9786611057480 |
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661105748X |
| Standard No. |
AU@ 000056658933 |
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DEBBG BV039828589 |
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DEBBG BV042313815 |
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DEBSZ 367768267 |
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DEBSZ 482352213 |
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GBVCP 588452173 |
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NZ1 12432806 |
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NZ1 15188809 |
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