Frank Weinhold

Discovering Chemistry With Natural Bond Orbitals (eBook, PDF)

• Format: PDF

Produktbeschreibung

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.

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Produktdetails

• Verlag: John Wiley & Sons
• Seitenzahl: 336
• Erscheinungstermin: 15. Juni 2012
• Englisch
• ISBN-13: 9781118229163
• Artikelnr.: 37346266

Autorenporträt

FRANK WEINHOLD, PhD, is Emeritus Professor of Physical and Theoretical Chemistry at the University of Wisconsin-Madison. Professor Weinhold has served on the editorial advisory boards of the International Journal of Quantum Chemistry and Russian Journal of Physical Chemistry. He is the author of more than 170 technical publications and software packages, including the natural bond orbital program. CLARK R. LANDIS, PhD, is Professor of Inorganic Chemistry at the University of Wisconsin-Madison. He has received teaching and lectureship awards for his contributions to chemical education. Dr. Landis's research focuses on catalysis in transition metal complexes.

Inhaltsangabe

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