What is included with this book?
Preface | p. xi |
Getting Started | p. 1 |
Talking to your electronic structure system | p. 1 |
Helpful tools | p. 3 |
General $NBO keylist usage | p. 4 |
Producing orbital imagery | p. 6 |
Problems and exercises | p. 8 |
Electrons in Atoms | p. 10 |
Finding the electrons in atomic wavefunctions | p. 10 |
Atomic orbitals and their graphical representation | p. 13 |
Atomic electron configurations | p. 18 |
How to find electronic orbitals and configurations in NBO output | p. 23 |
Natural atomic orbitals and the natural minimal basis | p. 29 |
Problems and exercises | p. 31 |
Atoms in Molecules | p. 34 |
Atomic orbitals in molecules | p. 35 |
Atomic configurations and atomic charges in molecules | p. 39 |
Atoms in open-shell molecules | p. 44 |
Problems and exercises | p. 49 |
Hybrids and Bonds in Molecules | p. 51 |
Bonds and lone pairs in molecules | p. 52 |
Atomic hybrids and bonding geometry | p. 60 |
Bond polarity, electronegativity, and Bent's rule | p. 71 |
Hypovalent three-center bonds | p. 78 |
Open-shell Lewis structures and spin hybrids | p. 82 |
Lewis-like structures in transition metal bonding | p. 86 |
Problems and exercises | p. 89 |
Resonance Delocalization Corrections | p. 92 |
The natural Lewis structure perturbative model | p. 93 |
Second-order perturbative analysis of donor-acceptor interactions | p. 96 |
$Del energetic analysis [integrated ESS/NBO only] | p. 105 |
Delocalization tails of natural localized molecular orbitals | p. 113 |
How to $CHOOSE alternative Lewis structures | p. 117 |
Natural resonance theory | p. 123 |
Problems and exercises | p. 133 |
Steric and Electrostatic Effects | p. 135 |
Nature and evaluation of steric interactions | p. 136 |
Electrostatic and dipolar analysis | p. 145 |
Problems and exercises | p. 153 |
Nuclear and Electronic Spin Effects | p. 155 |
NMR chemical shielding analysis | p. 156 |
NMR J-coupling analysis | p. 162 |
ESR spin density distribution | p. 168 |
Problems and exercises | p. 173 |
Coordination and Hyperbonding | p. 176 |
Lewis acid-base complexes | p. 178 |
Transition metal coordinate bonding | p. 193 |
Three-center, four-electron hyperbonding | p. 204 |
Problems and exercises | p. 206 |
Intermolecular Interactions | p. 209 |
Hydrogen-bonded complexes | p. 210 |
Other donor-acceptor complexes | p. 217 |
Natural energy decomposition analysis | p. 223 |
Problems and exercises | p. 227 |
Transition State Species and Chemical Reactions | p. 231 |
Ambivalent Lewis structures: the transition-state limit | p. 232 |
Example: bimolecular formation of formaldehyde | p. 236 |
Example: unimolecular isomerization of formaldehyde | p. 243 |
Example: S_{N}2 halide exchange reaction | p. 246 |
Problems and exercises | p. 249 |
Excited State Chemistry | p. 252 |
Getting to the "root" of the problem | p. 252 |
Illustrative applications to NO excitations | p. 256 |
Finding common ground: NBO versus MO state-to-state transferability | p. 269 |
NBO/NRT description of excited-state structure and reactivity | p. 277 |
Conical intersections and intersystem crossings | p. 282 |
Problems and exercises | p. 289 |
What's Under the Hood? | p. 297 |
Orbital Graphics: The NBO View Orbital Plotter | p. 300 |
Digging at the Details | p. 302 |
What If Something Goes Wrong? | p. 304 |
Atomic Units (a.u.) and Conversion Factors | p. 307 |
Index | p. 309 |
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