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Discovering Chemistry With Natural Bond Orbitals / Edition 1

Discovering Chemistry With Natural Bond Orbitals / Edition 1

by Frank Weinhold


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Product Details

ISBN-13: 9781118119969
Publisher: Wiley
Publication date: 07/10/2012
Pages: 336
Product dimensions: 14.30(w) x 9.20(h) x 0.90(d)

About the Author

FRANK WEINHOLD, PhD, is Emeritus Professor of Physicaland Theoretical Chemistry at the University ofWisconsin–Madison. Professor Weinhold has served on theeditorial advisory boards of the International Journal of QuantumChemistry and Russian Journal of Physical Chemistry. He is theauthor of more than 170 technical publications and softwarepackages, including the natural bond orbital program.

CLARK R. LANDIS, PhD, is Professor of Inorganic Chemistryat the University of Wisconsin–Madison. He has receivedteaching and lectureship awards for his contributions to chemicaleducation. Dr. Landis's research focuses on catalysis in transitionmetal complexes.

Table of Contents


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 NBOoutput

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-acceptorinteractions

5.3 $DEL energetic analysis

5.4 Delocalization tails of Natural Localized MolecularOrbitals

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 NBOtransferability

11.4 NBO/NRT description of excited state structure andreactivity

11.5 Conical intersections and intersystem crossings

Problems and Exercises

Appendix A: What's Under the Hood?

Appendix B: Orbital Graphics: The NBOView OrbitalPlotter

Appendix C: Digging at the Details

Appendix D: What if Something Goes Wrong?

Appendix E: Atomic Units and Conversion Factors

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