Molecular Structure: Understanding Steric and Electronic Effects from Molecular Mechanics

Written by a founding father of computational chemistry, Structure and Properties of Organic Molecules provides organic, physical, computational, pharmaceutical/medicinal, and polymer chemists with a strong understanding of the structure and properties of organic molecules by bringing together the computational methods and the experimental methods commonly used for studies of molecular structure. Both a useful text and self–teaching guide, coverage includes experimental structures from electron, neutron, X–ray diffraction, microwave spectroscopy, and computational structures, ab initio, semi–emperitcal molecular orbital, and molecular mechanics calculations.

Spis treści:
Preface.
Chapter 1 Introduction.
What, Exactly, is a Molecular Structure?
References.
Chapter 2 Experimental Molecular Structure.
Electron Diffraction.
Microwave Spectroscopy.
X–Ray Crystallography.
Neutron Diffraction.
But Bond Lengths Depend Upon the Method Used to Determine Them?
References.
Chapter 3 Molecular Structures by Computational Methods.
A Brief History of Computers.
Computational Methods.
Semi–Empirical Quantum Mechanical Methods.
Ab Initio Methods.
Molecular Mechanics.
References.
Chapter 4 Molecular Mechanics of Alkanes.
The Potential Energy Surface.
The Force Constant Matrix.
The Diagonal Part.
The Off–Diagonal Part.
Stretch–Bend Effect.
Urey–Bradley Force Field.
Bend–Torsion–Bend Interactions.
References.
Chapter 5 Conjugated Systems.
General.
Structures of Conjugated Hydrocarbons.
Structures of Conjugated Heterocycles.
References.
Chapter 6 "Effects" in Organic Chemistry.
The Electronegativity Effect.
Electronegativity Effect on Bond Lengths.
Electronegativity Effect on Bond Angles.
Hyperconjugation.
The Baker–Nathan Effect.
R eferences.
Chapter 7 Negative Hyperconjugation.
The Bohlmann Effect.
The Anomeric Effect.
Dimethoxymethane.
References.
Chapter 8 Stereochemistry of Carbohydrates.
The Gauche Effect.
The Delta–Two Effect.
The External–Anomeric Torsional Effect.
References.
Chapter 9 Lewis Bonds.
Hydrogen Bonds.
The Directional Dependent Hydrogen Bond.
The C–H Hydrogen Bond.
Other Lewis Bonds.
References.
Chapter 10 Crystal Structure Calculations.
The Crystalline Phase.
The Benzene Crystal.
References.
Chapter 11 Heats of Formation.
References.
Appendix.
The Driver Routine.
Conformational Search.
References.
References.