Organic Quantum Chemistry Problems

ISBN-13: 9781468484618 / Angielski / Miękka / 2012 / 222 str.

R. Zahradnik

Opis

This collection of examples of the application of quantum chemical methods in the study of various chemical problems (main ly in organic chemistry) arose from an arrangement of the ma terials used by the first of the authors in his lectures on organic quantum chemistry and chemical constitution, delivered since 1959 at the Science Department of the Charles University, as well as in courses of quantum chemistry and, finally, in his lectures on the fundamentals of quantum chemistry held in the years 1965-1967 at the universities of Wiirzburg, Groningen, and Giessen, and at the Technical University of Darmstadt. This collection is to be regarded as a supplement to exist ing textbooks on organic quantum chemistry. Whereas the situa tion is satisfactory as far as the number and the standard of text books and monographs in this field are concerned, this cannot be 1 4 said of the collections of examples. Although in some books - a certain number of examples are presented, we believe, in view of the great importance of numerical calculations, that a separate publication of examples would be useful. A similar subject has 5 been dealt with in the recently published book by A. and 0. Julg and in the first part of a trilogy to be published by Heilbronner 6 and Bock.

Spis treści

Notation.- I. Exercises.- 1. Simple Methods.- 1.A. The Hückel Version of the MO-LCAO Method.- Representation of the Atomic and Molecular Orbitals, Symmetry, Alternant and Nonalternant Systems (Exercises 1–12).- Setting up the Secular Equations, Secular Determinant, and HMO Matrix (Exercises 13–19).- Expansion of the Secular Determinant and Solving the Corresponding Equation, Calculations of the MO Energies (Exercises 20–27).- Solving the System of Secular Equations. Calculations of the MO Expansion Coefficients (Exercises 28–30).- Calculation of Quantities Derived from the MO Energies (Exercises 31–36).- Calculation of Quantities Derived from the MO Expansion Coefficients (and MO Energies) (Exercises 37–43).- 1.B. Free Electron Method (FEMO).- 1.C. Valence Bond Method (VB).- 1.D. Perturbation Treatment and Special Methods.- 2. Advanced Methods.- 2.A. ? Technique, Related SC Methods, and Extended Hückel Method.- 2.B. Self-Consistent Field Method (SCF-MO-LCAO).- 2.C. Limited Configuration Interaction (LCI-MO-LCAO).- 3. Electronic Spectra.- 4. Radio-Frequency and Infrared Spectroscopies.- 5. Chemical Reactivity.- 6. Miscellaneous.- II. Notes on the Solutions and Results.- III. Quantum-Chemical Data.- 1. HMO Orbital Energies.- 2. HMO Expansion Coefficients.- 3. HMO Energy Characteristics.- 4. HMO Molecular Diagrams.- IV. Appendix.- 1. Formulas, Some Fundamental Relations, and Definitions.- 1.A. HMO Characteristics.- 1.B. Relations between E, p, q, ?, and ? and Some Checks of the HMO Calculations.- 1.C. A Special Method for Computing HMO Energies.- 1.D. Transition Moment.- 1.E. McLachlan Equation.- 2. ? Technique and Related Methods.- 3. Valence Bond Method (VB).- 4. Free Electron Method (FEMO).- 5. Self-Consistent Field Method (SCF-MO-LCAO; Pople).- 6. Limited Configuration Interaction Method (LCI-MO-LCAO; Pariser, Parr).- 7. Units.- V. References.