Sandor Fliszar

Atomic Charges, Bond Properties, and Molecular Energies (eBook, PDF)

• Format: PDF

Produktbeschreibung

The first book to cover conceptual quantum chemistry, Atomic Charges, Bond Properties, and Molecular Energies deftly explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies, which are relevant in reactivity problems. This unique first-hand, self-contained presentation develops relatively uncomplicated but physically meaningful approaches to molecular properties by providing derivations of all the required formulas from scratch, developed in Professor Fliszar's laboratory. This book is vitally relevant to organic- and biochemists, molecular biologists, materials scientists, and nanoscientists.

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Produktdetails

• Verlag: John Wiley & Sons
• Seitenzahl: 248
• Erscheinungstermin: 11. November 2008
• Englisch
• ISBN-13: 9780470405895
• Artikelnr.: 37292143

Autorenporträt

SÁNdor FliszÁr, PhD, is Emeritus Professor of Chemistry at the Université de Montréal. His research focuses on thermodynamics and quantum chemistry. Dr. Fliszár is the author of more than 140 publications, including two books. He has been an invited lecturer at the University of Ottawa, Université Pierre et Marie Curie, Université de Reims Champagne-Ardenne, Università degli Studi di Napoli Federico II, and Università della Calabria.

Inhaltsangabe

Preface. I. CHARGE DISTRIBUTIONS. 1. Introduction. 1.1 The Bond Energy
Model. 1.2 Scope. 2. Theoretical Background. 2.1 The Hartree -Fock
Approximation. 2.2 Hartree -Fock -Roothaan Orbitals. 2.3 Configuration
Interaction Calculations. 3. Core and Valence Electrons. 3.1 Introduction.
3.2 Atomic Core and Valence Regions. 3.3 The Valence Region Energy of
Atoms. 3.4 Summary. 4. The Valence Region of Molecules. 4.1 Model. 4.2 The
Core -Valence Separation in Real Space. 4.3 Formula for the Valence -Region
Energy. 4.4 Interface with the Orbital Model. 4.5 Approximation for the
Valence Energy. 4.6 Perturbation of the Valence Region. 4.7 Summary. 5.
Inductive Effects; Atomic Charges. 5.1 Introduction. 5.2 The Inductive
Effects. 5.3 Meaningful Atomic Charges. 5.4 Selected Reference Net Atomic
Charges. 6. Atomic Charges and NMR Shifts. 6.1 Scope. 6.2 Introduction. 6.3
Merits of Charge -Shift Relationships. 6.4 Aromatic Hydrocarbons. 6.5
Relationships Involving sp3 Carbon Atoms. 6.6 Relationships Involving
Olefinic Carbons. 6.7 Carbon Bonded to Nitrogen or Oxygen. 6.8 Correlations
Involving N-15 NMR Shifts. 6.9 Correlations Involving O-17 Atoms. 6.10
Summary. 7. Charges and Ionization Potentials. 7.1 Conclusion. 8.
Population Analysis. 8.1 The Standard Mulliken Formula. 8.2 Modified
Population Analysis. 8.3 An Adequate Approximation. 8.4 Conclusions. II.
CHEMICAL BONDS. ENERGY CALCULATIONS. 9. Thermochemical Formulas. 9.1 Basic
Formulas. 9.2 Zero -Point and Heat -Content Energies. 9.3 Concluding
Remarks. 10. The Chemical Bond: Theory (I). 10.1 Synopsis. 10.2 Nonbonded
Interactions. 10.3 Reference Bonds. 10.4 Bond Energy: Working Formulas.
10.5 Basic Theoretical Parameters. 10.6 Saturated Molecules. 11. The
Chemical Bond: Theory (II). 11.1 Valence Atomic Orbital Centroids. 11.2
Unsaturated Systems. 11.3 Recapitulation. 12. Bond Dissociation Energies.
12.1 Scope. 12.2 Theory. 12.3 Nonbonded Interactions. 12.4 Selected
Reorganizational Energies. 12.5 Applications. 12.6 Conclusion. III.
APPLICATIONS. 13. Saturated Hydrocarbons. 13.1 Acyclic Alkanes. 13.2
Cycloalkanes. 14. Unsaturated Hydrocarbons. 14.1 Olefins. 14.2 Aromatic
Molecules. 15. Nitrogen -Containing Molecules. 15.1 Amines: Charges of the
Carbon Atoms. 15.2 Nitrogen Charges and Bond Energies. 15.3 Results. 16.
Oxygen Containing Molecules. 16.1 Ethers. 16.2 Alcohols. 16.3 Carbonyl
Compounds. 17. Perspectives.

Rezensionen

"Chapters offer interesting discussions on a variety of topics such as zero point and heat content energies, bond energy, intrinsic energy, and reorganizational energy. The author also provides a generous section of applications to organic molecules." ( CHOICE , March 2010)