Frank Weinhold,
F Weinhold
John Wiley & Sons
e druk, 2012
9781118119969
Discovering Chemistry With Natural Bond Orbitals
Specificaties
Paperback, 336 blz.
|
Engels
John Wiley & Sons |
e druk, 2012
ISBN13: 9781118119969
Rubricering
Verwachte levertijd ongeveer 9 werkdagen
Samenvatting
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.
Specificaties
Inhoudsopgave
Preface
<p>1 Getting Started</p>
<p>1.1 Talking to your electronic structure system</p>
<p>1.2 Helpful tools</p>
<p>1.3 General $NBO keylist usage</p>
<p>1.4 Producing orbital imagery</p>
<p>Problems and Exercises</p>
<p>2 Electrons in Atoms</p>
<p>2.1 Finding the electrons in atomic wavefunctions</p>
<p>2.2 Atomic orbitals and their graphical representation</p>
<p>2.3 Atomic electron configurations</p>
<p>2.4 How to find electronic orbitals and configurations in NBO output</p>
<p>2.5 Natural Atomic Orbitals and the Natural Minimal Basis</p>
<p>Problems and Exercises</p>
<p>3 Atoms in Molecules</p>
<p>3.1 Atomic orbitals in molecules</p>
<p>3.2 Atomic configurations and atomic charges in molecules</p>
<p>3.3 Atoms in open–shell molecules</p>
<p>Problems and Exercises</p>
<p>4 Hybrids and Bonds in Molecules</p>
<p>4.1 Bonds and lone pairs in molecules</p>
<p>4.2 Atomic hybrids and bonding geometry</p>
<p>4.3 Bond polarity, electronegativity, and Bent′s rule</p>
<p>4.4 Electron–deficient 3–center bonds</p>
<p>4.5 Open–shell Lewis structures</p>
<p>4.6 Lewis–like structures in transition metal bonding</p>
<p>Problems and Exercises</p>
<p>5 Resonance Delocalization Corrections</p>
<p>5.1 The Natural Lewis Structure perturbative model</p>
<p>5.2 2nd–order perturbative analysis of donor–acceptor interactions</p>
<p>5.3 $DEL energetic analysis</p>
<p>5.4 Delocalization tails of Natural Localized Molecular Orbitals</p>
<p>5.5 How to $CHOOSE alternative Lewis structures</p>
<p>5.6 Natural Resonance Theory</p>
<p>Problems and Exercises</p>
<p>6 Steric and Electrostatic Effects</p>
<p>6.1 Nature and evaluation of steric interactions</p>
<p>6.2 Electrostatic and dipolar analysis</p>
<p>Problems and Exercises</p>
<p>7 Nuclear and Electronic Spin Effects</p>
<p>7.1 NMR chemical shielding analysis</p>
<p>7.2 NMR J–coupling analysis</p>
<p>7.3 ESR spin–density distribution</p>
<p>Problems and Exercises</p>
<p>8 Coordination and Hyperbonding</p>
<p>8.1 Lewis acid–base complexes</p>
<p>8.2 Transition metal coordinate bonding</p>
<p>8.3 Three–center, four–electron hyperbonding</p>
<p>Problems and Exercises</p>
<p>9 Intermolecular Interactions</p>
<p>9.1 Hydrogen–bonded complexes</p>
<p>9.2 Other donor–acceptor complexes</p>
<p>9.3 Natural energy decomposition analysis</p>
<p>Problems and Exercises</p>
<p>10 Transition State Species and Chemical Reactions</p>
<p>10.1 Ambivalent Lewis structures: the transition–state limit</p>
<p>10.2 Example: bimolecular formation of formaldehyde</p>
<p>10.3 Example: unimolecular isomerization of formaldehyde</p>
<p>10.4 Example: SN2 halide exchange reaction</p>
<p>Problems and Exercises</p>
<p>11 Excited State Chemistry</p>
<p>11.1 Getting to the root of the problem</p>
<p>11.2 Illustrative applications to NO excitations</p>
<p>11.3 Finding common ground: state–to–state NBO transferability</p>
<p>11.4 NBO/NRT description of excited state structure and reactivity</p>
<p>11.5 Conical intersections and intersystem crossings</p>
<p>Problems and Exercises</p>
<p>Appendix A: What′s Under the Hood?</p>
<p>Appendix B: Orbital Graphics: The NBOView Orbital Plotter</p>
<p>Appendix C: Digging at the Details</p>
<p>Appendix D: What if Something Goes Wrong?</p>
<p>Appendix E: Atomic Units and Conversion Factors</p>
<p>1 Getting Started</p>
<p>1.1 Talking to your electronic structure system</p>
<p>1.2 Helpful tools</p>
<p>1.3 General $NBO keylist usage</p>
<p>1.4 Producing orbital imagery</p>
<p>Problems and Exercises</p>
<p>2 Electrons in Atoms</p>
<p>2.1 Finding the electrons in atomic wavefunctions</p>
<p>2.2 Atomic orbitals and their graphical representation</p>
<p>2.3 Atomic electron configurations</p>
<p>2.4 How to find electronic orbitals and configurations in NBO output</p>
<p>2.5 Natural Atomic Orbitals and the Natural Minimal Basis</p>
<p>Problems and Exercises</p>
<p>3 Atoms in Molecules</p>
<p>3.1 Atomic orbitals in molecules</p>
<p>3.2 Atomic configurations and atomic charges in molecules</p>
<p>3.3 Atoms in open–shell molecules</p>
<p>Problems and Exercises</p>
<p>4 Hybrids and Bonds in Molecules</p>
<p>4.1 Bonds and lone pairs in molecules</p>
<p>4.2 Atomic hybrids and bonding geometry</p>
<p>4.3 Bond polarity, electronegativity, and Bent′s rule</p>
<p>4.4 Electron–deficient 3–center bonds</p>
<p>4.5 Open–shell Lewis structures</p>
<p>4.6 Lewis–like structures in transition metal bonding</p>
<p>Problems and Exercises</p>
<p>5 Resonance Delocalization Corrections</p>
<p>5.1 The Natural Lewis Structure perturbative model</p>
<p>5.2 2nd–order perturbative analysis of donor–acceptor interactions</p>
<p>5.3 $DEL energetic analysis</p>
<p>5.4 Delocalization tails of Natural Localized Molecular Orbitals</p>
<p>5.5 How to $CHOOSE alternative Lewis structures</p>
<p>5.6 Natural Resonance Theory</p>
<p>Problems and Exercises</p>
<p>6 Steric and Electrostatic Effects</p>
<p>6.1 Nature and evaluation of steric interactions</p>
<p>6.2 Electrostatic and dipolar analysis</p>
<p>Problems and Exercises</p>
<p>7 Nuclear and Electronic Spin Effects</p>
<p>7.1 NMR chemical shielding analysis</p>
<p>7.2 NMR J–coupling analysis</p>
<p>7.3 ESR spin–density distribution</p>
<p>Problems and Exercises</p>
<p>8 Coordination and Hyperbonding</p>
<p>8.1 Lewis acid–base complexes</p>
<p>8.2 Transition metal coordinate bonding</p>
<p>8.3 Three–center, four–electron hyperbonding</p>
<p>Problems and Exercises</p>
<p>9 Intermolecular Interactions</p>
<p>9.1 Hydrogen–bonded complexes</p>
<p>9.2 Other donor–acceptor complexes</p>
<p>9.3 Natural energy decomposition analysis</p>
<p>Problems and Exercises</p>
<p>10 Transition State Species and Chemical Reactions</p>
<p>10.1 Ambivalent Lewis structures: the transition–state limit</p>
<p>10.2 Example: bimolecular formation of formaldehyde</p>
<p>10.3 Example: unimolecular isomerization of formaldehyde</p>
<p>10.4 Example: SN2 halide exchange reaction</p>
<p>Problems and Exercises</p>
<p>11 Excited State Chemistry</p>
<p>11.1 Getting to the root of the problem</p>
<p>11.2 Illustrative applications to NO excitations</p>
<p>11.3 Finding common ground: state–to–state NBO transferability</p>
<p>11.4 NBO/NRT description of excited state structure and reactivity</p>
<p>11.5 Conical intersections and intersystem crossings</p>
<p>Problems and Exercises</p>
<p>Appendix A: What′s Under the Hood?</p>
<p>Appendix B: Orbital Graphics: The NBOView Orbital Plotter</p>
<p>Appendix C: Digging at the Details</p>
<p>Appendix D: What if Something Goes Wrong?</p>
<p>Appendix E: Atomic Units and Conversion Factors</p>