Discovering Chemistry With Natural Bond Orbitals

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  • Format: Paperback
  • Copyright: 2012-07-10
  • Publisher: Wiley

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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.

Author Biography

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 or 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.

Table of Contents

Prefacep. xi
Getting Startedp. 1
Talking to your electronic structure systemp. 1
Helpful toolsp. 3
General $NBO keylist usagep. 4
Producing orbital imageryp. 6
Problems and exercisesp. 8
Electrons in Atomsp. 10
Finding the electrons in atomic wavefunctionsp. 10
Atomic orbitals and their graphical representationp. 13
Atomic electron configurationsp. 18
How to find electronic orbitals and configurations in NBO outputp. 23
Natural atomic orbitals and the natural minimal basisp. 29
Problems and exercisesp. 31
Atoms in Moleculesp. 34
Atomic orbitals in moleculesp. 35
Atomic configurations and atomic charges in moleculesp. 39
Atoms in open-shell moleculesp. 44
Problems and exercisesp. 49
Hybrids and Bonds in Moleculesp. 51
Bonds and lone pairs in moleculesp. 52
Atomic hybrids and bonding geometryp. 60
Bond polarity, electronegativity, and Bent's rulep. 71
Hypovalent three-center bondsp. 78
Open-shell Lewis structures and spin hybridsp. 82
Lewis-like structures in transition metal bondingp. 86
Problems and exercisesp. 89
Resonance Delocalization Correctionsp. 92
The natural Lewis structure perturbative modelp. 93
Second-order perturbative analysis of donor-acceptor interactionsp. 96
$Del energetic analysis [integrated ESS/NBO only]p. 105
Delocalization tails of natural localized molecular orbitalsp. 113
How to $CHOOSE alternative Lewis structuresp. 117
Natural resonance theoryp. 123
Problems and exercisesp. 133
Steric and Electrostatic Effectsp. 135
Nature and evaluation of steric interactionsp. 136
Electrostatic and dipolar analysisp. 145
Problems and exercisesp. 153
Nuclear and Electronic Spin Effectsp. 155
NMR chemical shielding analysisp. 156
NMR J-coupling analysisp. 162
ESR spin density distributionp. 168
Problems and exercisesp. 173
Coordination and Hyperbondingp. 176
Lewis acid-base complexesp. 178
Transition metal coordinate bondingp. 193
Three-center, four-electron hyperbondingp. 204
Problems and exercisesp. 206
Intermolecular Interactionsp. 209
Hydrogen-bonded complexesp. 210
Other donor-acceptor complexesp. 217
Natural energy decomposition analysisp. 223
Problems and exercisesp. 227
Transition State Species and Chemical Reactionsp. 231
Ambivalent Lewis structures: the transition-state limitp. 232
Example: bimolecular formation of formaldehydep. 236
Example: unimolecular isomerization of formaldehydep. 243
Example: SN2 halide exchange reactionp. 246
Problems and exercisesp. 249
Excited State Chemistryp. 252
Getting to the "root" of the problemp. 252
Illustrative applications to NO excitationsp. 256
Finding common ground: NBO versus MO state-to-state transferabilityp. 269
NBO/NRT description of excited-state structure and reactivityp. 277
Conical intersections and intersystem crossingsp. 282
Problems and exercisesp. 289
What's Under the Hood?p. 297
Orbital Graphics: The NBO View Orbital Plotterp. 300
Digging at the Detailsp. 302
What If Something Goes Wrong?p. 304
Atomic Units (a.u.) and Conversion Factorsp. 307
Indexp. 309
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