Discovering Chemistry With Natural Bond Orbitals

  • ID: 2181884
  • Book
  • 336 Pages
  • John Wiley and Sons Ltd
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Learn how to investigate chemical bonding questions using modern NBO computational methods

Using the latest computational technology, this practical how–to guide to chemical discovery introduces readers to natural bond orbital (NBO) concepts, strategies, and practical implementations. Without resorting to complex mathematics and programming, readers will learn how to fully leverage the NBO 5.9 computer program to re–express complex multi–electron wave functions in terms of intuitive chemical concepts and orbital imagery.

Discovering Chemistry with Natural Bond Orbitals begins with an introductory chapter that sets forth the basics, including how to produce orbital imagery. Next, the authors cover such critical topics as:

  • Electrons in atoms
  • Hybrids and bonds in molecules
  • Steric and electrostatic effects
  • Atoms in molecules
  • Resonance delocalization corrections
  • Nuclear and electronic spin effects

Each chapter ends with problems and exercises that enable readers to apply NBO methods to investigate chemical bonds, their intrinsic energies, and the corresponding dissociation energies that are relevant in reactivity problems. There are also worked–out examples and sample input and output throughout the text to help guide and support readers in their own investigations. In addition, the text features numerous sidebars and links to websites and other texts where more in–depth information can be found on individual topics.

There are five appendices at the end of the text filled with useful supplementary material, including Appendix D, "What if Something Goes Wrong?", to help readers solve common problems that arise in NBO investigations.

Following this text′s clear explanations, even readers with limited backgrounds in quantum mechanics will learn how to perform sophisticated explorations of modern bonding and valency concepts.

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Preface

1 Getting Started

1.1 Talking to your electronic structure system

1.2 Helpful tools

1.3 General $NBO keylist usage

1.4 Producing orbital imagery

Problems and Exercises

2 Electrons in Atoms

2.1 Finding the electrons in atomic wavefunctions

2.2 Atomic orbitals and their graphical representation

2.3 Atomic electron configurations

2.4 How to find electronic orbitals and configurations in NBO output

2.5 Natural Atomic Orbitals and the Natural Minimal Basis

Problems and Exercises

3 Atoms in Molecules

3.1 Atomic orbitals in molecules

3.2 Atomic configurations and atomic charges in molecules

3.3 Atoms in open–shell molecules

Problems and Exercises

4 Hybrids and Bonds in Molecules

4.1 Bonds and lone pairs in molecules

4.2 Atomic hybrids and bonding geometry

4.3 Bond polarity, electronegativity, and Bent′s rule

4.4 Electron–deficient 3–center bonds

4.5 Open–shell Lewis structures

4.6 Lewis–like structures in transition metal bonding

Problems and Exercises

5 Resonance Delocalization Corrections

5.1 The Natural Lewis Structure perturbative model

5.2 2nd–order perturbative analysis of donor–acceptor interactions

5.3 $DEL energetic analysis

5.4 Delocalization tails of Natural Localized Molecular Orbitals

5.5 How to $CHOOSE alternative Lewis structures

5.6 Natural Resonance Theory

Problems and Exercises

6 Steric and Electrostatic Effects

6.1 Nature and evaluation of steric interactions

6.2 Electrostatic and dipolar analysis

Problems and Exercises

7 Nuclear and Electronic Spin Effects

7.1 NMR chemical shielding analysis

7.2 NMR J–coupling analysis

7.3 ESR spin–density distribution

Problems and Exercises

8 Coordination and Hyperbonding

8.1 Lewis acid–base complexes

8.2 Transition metal coordinate bonding

8.3 Three–center, four–electron hyperbonding

Problems and Exercises

9 Intermolecular Interactions

9.1 Hydrogen–bonded complexes

9.2 Other donor–acceptor complexes

9.3 Natural energy decomposition analysis

Problems and Exercises

10 Transition State Species and Chemical Reactions

10.1 Ambivalent Lewis structures: the transition–state limit

10.2 Example: bimolecular formation of formaldehyde

10.3 Example: unimolecular isomerization of formaldehyde

10.4 Example: SN2 halide exchange reaction

Problems and Exercises

11 Excited State Chemistry

11.1 Getting to the root of the problem

11.2 Illustrative applications to NO excitations

11.3 Finding common ground: state–to–state NBO transferability

11.4 NBO/NRT description of excited state structure and reactivity

11.5 Conical intersections and intersystem crossings

Problems and Exercises

Appendix A: What′s Under the Hood?

Appendix B: Orbital Graphics: The NBOView Orbital Plotter

Appendix C: Digging at the Details

Appendix D: What if Something Goes Wrong?

Appendix E: Atomic Units and Conversion Factors

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Frank Weinhold
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