Jerry R. Dias

Molecular Orbital Calculations Using Chemical Graph Theory (eBook, PDF)

• Format: PDF

Produktbeschreibung

This book is directed not only toward organic chemists at the senior undergraduate level but also to practicing researchers. Dias provides them with conceptual tools to solve Hückel molecular orbital (HMO) parameters. Numerous HMO examples of conjugated systems (polyenes, heterocycles and organometallic compounds) are presented.

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Produktdetails

• Verlag: Springer Berlin Heidelberg
• Seitenzahl: 115
• Erscheinungstermin: 6. Dezember 2012
• Englisch
• ISBN-13: 9783642778940
• Artikelnr.: 53386680

Inhaltsangabe

1. Small Conjugated Polyenes.- 1.1 Introduction.- 1.2 Hückel Molecular Orbital Calculations.- 1.3 Graph Theoretical Terminology.- 1.4 Determining Characteristic Polynomials.- 1.5 Determining Select Eigenvalues by Embedding.- 1.6 Eigenvectors.- 1.7 References.- 1.8 Problems.- 2. Decomposition of Molecules with n-Fold Symmetry.- 2.1 Introduction.- 2.2 Decomposition of Molecules with 2-Fold Symmetry.- 2.3 Molecules with n-Fold Symmetry.- 2.4 References.- 2.5 Problems.- 3. Heterocyclic and Organometallic Molecules.- 3.1 Introduction.- 3.2 Heterocyclic and Related Molecules.- 3.3 Characteristic Polynomials of ?-Hydrocarbon-Iron Tricarbonyl Complexes.- 3.4 References.- 3.5 Problems.- 4. Large Conjugated Polyenes.- 4.1 Introduction.- 4.2 Molecular Orbital Solution of Buckminsterfullerene.- 4.3 MO Solution of 3-Fold Coronene Derivatives.- 4.4 Embedding of Benzenoid Hydrocarbons.- 4.5 References.- 4.6 Problems.- Appendix A. BASIC Program for Finding the Real Roots of a Monic Polynomial.- Compound Index.- General Index.