Discovering Chemistry With Natural Bond Orbitals

Frank Weinhold, Clark R. Landis

• Publisher: Wiley
• Year: 2012
• Print ISBN:
  9781118119969
• eBook ISBN:
  9781118229194
• Edition: 1
• Topic: Physical Sciences
• Subtopic: Physical & Theoretical Chemistry

This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.

Table of contents

• Cover
• Title Page
• Copyright
• Dedication
• Preface
• Chapter 1: Getting Started
• Chapter 2: Electrons in Atoms
• Chapter 3: Atoms in Molecules
• Chapter 4: Hybrids and Bonds in Molecules
• Chapter 5: Resonance Delocalization Corrections
• Chapter 6: Steric and Electrostatic Effects
• Chapter 7: Nuclear and Electronic Spin Effects
• Chapter 8: Coordination and Hyperbonding
• Chapter 9: Intermolecular Interactions
• Chapter 10: Transition State Species and Chemical Reactions
• Chapter 11: Excited State Chemistry
• Appendix A: What's Under the Hood?
• Appendix B: Orbital Graphics: The NBOView Orbital Plotter
• Appendix C: Orbital Graphics: Digging at the Details
• Appendix D: What If Something Goes Wrong?
• Appendix E: Atomic Units (a.u.) and Conversion Factors
• Color Plates
• Index